CID 15958355

Carbamic acid, [(1s)-2-[[(5s)-5-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-6-hydroxyhexyl]amino]-2-oxo-1-(phenylethyl)ethyl]-, methyl ester

Structural Information

Molecular Formula
C28H42N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)OC)CO)S(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C28H42N4O6S/c1-21(2)19-32(39(36,37)25-15-13-23(29)14-16-25)24(20-33)11-7-8-18-30-27(34)26(31-28(35)38-3)17-12-22-9-5-4-6-10-22/h4-6,9-10,13-16,21,24,26,33H,7-8,11-12,17-20,29H2,1-3H3,(H,30,34)(H,31,35)/t24-,26-/m0/s1
InChIKey
UVGUQZBWIDVZMY-AHWVRZQESA-N
Compound name
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.28253 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28981 235.0
[M+Na]+ 585.27175 230.8
[M-H]- 561.27525 238.0
[M+NH4]+ 580.31635 236.5
[M+K]+ 601.24569 229.3
[M+H-H2O]+ 545.27979 224.1
[M+HCOO]- 607.28073 246.8
[M+CH3COO]- 621.29638 261.2
[M+Na-2H]- 583.25720 230.8
[M]+ 562.28198 238.5
[M]- 562.28308 238.5
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.