CID 513961

Schembl2777089

Structural Information

Molecular Formula
C33H44N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CC=CC=C1C2=CC=CC=C2)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-18-16-27(34)17-19-29)28(23-38)14-9-10-20-35-32(39)31(36-33(40)43-3)21-26-13-7-8-15-30(26)25-11-5-4-6-12-25/h4-8,11-13,15-19,24,28,31,38H,9-10,14,20-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1
InChIKey
ITPCOYBFHFPVCV-IZEXYCQBSA-N
Compound name
methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

624.29816 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30544 248.8
[M+Na]+ 647.28738 244.1
[M-H]- 623.29088 254.6
[M+NH4]+ 642.33198 247.3
[M+K]+ 663.26132 242.2
[M+H-H2O]+ 607.29542 236.9
[M+HCOO]- 669.29636 260.2
[M+CH3COO]- 683.31201 272.8
[M+Na-2H]- 645.27283 245.0
[M]+ 624.29761 251.7
[M]- 624.29871 251.7
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

patents stripe