CID 16131697

N2-(4-tert-butylbenzoyl)-arg-arg-nal-cys-tyr-cit-lys-dlys-pro-tyr-arg-cit-cys-arg-nh2

Structural Information

Molecular Formula
C100H148N32O21S2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC6=CC=C(C=C6)O)CCCNC(=O)N)CCCCN)CCC(=O)O)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
InChI
InChI=1S/C100H148N32O21S2/c1-100(2,3)61-33-31-59(32-34-61)80(138)120-66(19-9-43-114-95(105)106)81(139)122-69(21-11-45-116-97(109)110)85(143)127-74(52-57-25-30-58-15-4-5-16-60(58)49-57)89(147)131-76-54-155-154-53-75(90(148)119-64(79(102)137)18-8-42-113-94(103)104)130-86(144)70(23-13-47-118-99(112)153)123-83(141)67(20-10-44-115-96(107)108)125-88(146)73(51-56-28-37-63(134)38-29-56)129-92(150)77-24-14-48-132(77)93(151)71(39-40-78(135)136)126-84(142)65(17-6-7-41-101)121-82(140)68(22-12-46-117-98(111)152)124-87(145)72(128-91(76)149)50-55-26-35-62(133)36-27-55/h4-5,15-16,25-38,49,64-77,133-134H,6-14,17-24,39-48,50-54,101H2,1-3H3,(H2,102,137)(H,119,148)(H,120,138)(H,121,140)(H,122,139)(H,123,141)(H,124,145)(H,125,146)(H,126,142)(H,127,143)(H,128,149)(H,129,150)(H,130,144)(H,131,147)(H,135,136)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H3,111,117,152)(H3,112,118,153)/t64-,65-,66-,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77-/m0/s1
InChIKey
JPVHAIDWKQXVRW-JDXZRDOXSA-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-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-5-carbamimidamidopentanoyl]amino]-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

2197.0938 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2198.1011 243.4
[M+Na]+ 2220.0830 235.9
[M-H]- 2196.0865 244.4
[M+NH4]+ 2215.1276 238.2
[M+K]+ 2236.0570 235.1
[M+H-H2O]+ 2180.0911 216.1
[M+HCOO]- 2242.0920 237.4
[M+CH3COO]- 2256.1077 238.8
[M+Na-2H]- 2218.0685 284.8
[M]+ 2197.0933 214.9
[M]- 2197.0943 214.9
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.