CID 15958354

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

Structural Information

Molecular Formula
C26H38N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C1=CC=CC=C1)NC(=O)OC)CO)S(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C26H38N4O6S/c1-19(2)17-30(37(34,35)23-14-12-21(27)13-15-23)22(18-31)11-7-8-16-28-25(32)24(29-26(33)36-3)20-9-5-4-6-10-20/h4-6,9-10,12-15,19,22,24,31H,7-8,11,16-18,27H2,1-3H3,(H,28,32)(H,29,33)/t22-,24-/m0/s1
InChIKey
WKQNFLURXJVQKT-UPVQGACJSA-N
Compound name
methyl N-[(1S)-2-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-2-oxo-1-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2512 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.25848 226.9
[M+Na]+ 557.24042 223.6
[M-H]- 533.24392 230.3
[M+NH4]+ 552.28502 229.6
[M+K]+ 573.21436 222.5
[M+H-H2O]+ 517.24846 216.4
[M+HCOO]- 579.24940 239.4
[M+CH3COO]- 593.26505 255.7
[M+Na-2H]- 555.22587 223.6
[M]+ 534.25065 229.8
[M]- 534.25175 229.8
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.