CID 15958357

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

Structural Information

Molecular Formula
C28H42N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=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)12-8-9-17-30-27(34)26(31(3)28(35)38-4)18-22-10-6-5-7-11-22/h5-7,10-11,13-16,21,24,26,33H,8-9,12,17-20,29H2,1-4H3,(H,30,34)/t24-,26-/m0/s1
InChIKey
JNTATDOOMZZFIU-AHWVRZQESA-N
Compound name
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.28253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28981 236.0
[M+Na]+ 585.27175 231.9
[M-H]- 561.27525 240.4
[M+NH4]+ 580.31635 238.1
[M+K]+ 601.24569 231.9
[M+H-H2O]+ 545.27979 225.1
[M+HCOO]- 607.28073 248.3
[M+CH3COO]- 621.29638 264.1
[M+Na-2H]- 583.25720 231.1
[M]+ 562.28198 240.8
[M]- 562.28308 240.8
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.