CID 508699

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

Structural Information

Molecular Formula
C27H40N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC)CO)S(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C27H40N4O6S/c1-20(2)18-31(38(35,36)24-14-12-22(28)13-15-24)23(19-32)11-7-8-16-29-26(33)25(30-27(34)37-3)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,20,23,25,32H,7-8,11,16-19,28H2,1-3H3,(H,29,33)(H,30,34)/t23-,25-/m0/s1
InChIKey
FJZDIYKKNUTULN-ZCYQVOJMSA-N
Compound name
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.26685 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.27413 231.0
[M+Na]+ 571.25607 227.2
[M-H]- 547.25957 234.2
[M+NH4]+ 566.30067 233.1
[M+K]+ 587.23001 225.9
[M+H-H2O]+ 531.26411 220.3
[M+HCOO]- 593.26505 243.1
[M+CH3COO]- 607.28070 258.5
[M+Na-2H]- 569.24152 227.2
[M]+ 548.26630 234.1
[M]- 548.26740 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.