CID 16131678

N2-[bis(dimethylamino)methylene]-arg-nal-cys-tyr-cit-lys-dglu-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula
C88H134N30O19S2
SMILES
CN(C)C(=N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=C(C=C5)O)CCCNC(=O)N)CCCCN)CCC(=O)O)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N(C)C
InChI
InChI=1S/C88H134N30O19S2/c1-116(2)88(117(3)4)115-61(22-11-39-101-85(95)96)75(128)110-65(46-51-24-29-52-15-5-6-16-53(52)43-51)78(131)114-67-48-139-138-47-66(79(132)104-56(70(90)123)18-9-37-99-83(91)92)113-74(127)60(21-13-41-103-87(98)137)106-72(125)58(19-10-38-100-84(93)94)108-77(130)64(45-50-27-32-55(120)33-28-50)112-81(134)68-23-14-42-118(68)82(135)62(34-35-69(121)122)109-73(126)57(17-7-8-36-89)105-71(124)59(20-12-40-102-86(97)136)107-76(129)63(111-80(67)133)44-49-25-30-54(119)31-26-49/h5-6,15-16,24-33,43,56-68,119-120H,7-14,17-23,34-42,44-48,89H2,1-4H3,(H2,90,123)(H,104,132)(H,105,124)(H,106,125)(H,107,129)(H,108,130)(H,109,126)(H,110,128)(H,111,133)(H,112,134)(H,113,127)(H,114,131)(H,121,122)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H3,97,102,136)(H3,98,103,137)/t56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-/m0/s1
InChIKey
XVWLZYXQKLQCRM-IFQZFJNCSA-N
Compound name
3-[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-6-(4-aminobutyl)-20-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-[[(2S)-2-[[(2S)-2-[bis(dimethylamino)methylideneamino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1978.9883 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1979.9956 274.8
[M+Na]+ 2001.9775 267.0
[M-H]- 1977.9810 274.4
[M+NH4]+ 1997.0221 269.6
[M+K]+ 2017.9515 265.2
[M+H-H2O]+ 1961.9856 245.0
[M+HCOO]- 2023.9865 268.3
[M+CH3COO]- 2038.0022 269.1
[M+Na-2H]- 1999.9630 314.9
[M]+ 1978.9878 256.4
[M]- 1978.9888 256.4
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.