CID 16143576

(1r,4s,7s,10s,13r,18r,21s,24s,27s,30r,33s,39s,42s)-13-amino-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2s)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

Structural Information

Molecular Formula
C82H129N31O17S4
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N)CC5=CC=CC=C5)CCCNC(=N)N)C(C)C
InChI
InChI=1S/C82H129N31O17S4/c1-5-43(4)63-77(130)111-60-41-134-133-40-59(74(127)107-56(35-45-21-25-47(114)26-22-45)71(124)102-51(17-10-30-96-79(87)88)66(119)100-37-61(116)112-63)110-76(129)62(42(2)3)113-69(122)54(20-13-33-99-82(93)94)105-70(123)55(34-44-14-7-6-8-15-44)106-65(118)49(83)38-131-132-39-58(73(126)101-50(64(84)117)16-9-29-95-78(85)86)109-68(121)53(19-12-32-98-81(91)92)103-67(120)52(18-11-31-97-80(89)90)104-72(125)57(108-75(60)128)36-46-23-27-48(115)28-24-46/h6-8,14-15,21-28,42-43,49-60,62-63,114-115H,5,9-13,16-20,29-41,83H2,1-4H3,(H2,84,117)(H,100,119)(H,101,126)(H,102,124)(H,103,120)(H,104,125)(H,105,123)(H,106,118)(H,107,127)(H,108,128)(H,109,121)(H,110,129)(H,111,130)(H,112,116)(H,113,122)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-/m0/s1
InChIKey
LLXGPLLLJDAERT-RGIZARAFSA-N
Compound name
(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-13-amino-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2S)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1947.9066 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1948.9139 256.9
[M+Na]+ 1970.8958 256.0
[M-H]- 1946.8993 253.7
[M+NH4]+ 1965.9404 253.7
[M+K]+ 1986.8698 247.0
[M+H-H2O]+ 1930.9039 230.8
[M+HCOO]- 1992.9048 253.3
[M+CH3COO]- 2006.9205 254.6
[M+Na-2H]- 1968.8813 287.2
[M]+ 1947.9061 249.6
[M]- 1947.9071 249.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.