CID 492998

(2s)-6-amino-n-[(1s)-2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C55H96N14O11S
SMILES
CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C55H96N14O11S/c1-36(2)48-54(79)61-31-15-3-4-16-32-69(34-47(73)63-40(18-8-12-28-57)51(76)66-43(33-37-23-25-38(70)26-24-37)53(78)67-44(35-81)49(60)74)55(80)42(20-10-14-30-59)65-52(77)41(19-9-13-29-58)64-50(75)39(17-7-11-27-56)62-45(71)21-5-6-22-46(72)68-48/h23-26,36,39-44,48,70,81H,3-22,27-35,56-59H2,1-2H3,(H2,60,74)(H,61,79)(H,62,71)(H,63,73)(H,64,75)(H,65,77)(H,66,76)(H,67,78)(H,68,72)/t39-,40-,41-,42-,43-,44-,48-/m0/s1
InChIKey
SCHGFHBZQDSRHA-NSWSUDTCSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1160.7103 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.7176 328.5
[M+Na]+ 1183.6995 326.0
[M-H]- 1159.7030 320.2
[M+NH4]+ 1178.7441 324.6
[M+K]+ 1199.6735 311.5
[M+H-H2O]+ 1143.7076 292.6
[M+HCOO]- 1205.7085 323.6
[M+CH3COO]- 1219.7242 324.9
[M+Na-2H]- 1181.6850 351.2
[M]+ 1160.7098 344.1
[M]- 1160.7108 344.1
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.