CID 461233

Bdbm828

Structural Information

Molecular Formula
C29H43FN4O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CS(=O)(=O)C2=CC=C(C=C2)F)NS(=O)(=O)C)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C29H43FN4O7S2/c1-20(2)17-34(28(37)32-29(3,4)5)18-26(35)24(16-21-10-8-7-9-11-21)31-27(36)25(33-42(6,38)39)19-43(40,41)23-14-12-22(30)13-15-23/h7-15,20,24-26,33,35H,16-19H2,1-6H3,(H,31,36)(H,32,37)/t24-,25+,26+/m0/s1
InChIKey
JKEMJFRUOXJPST-JIMJEQGWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-fluorophenyl)sulfonyl-2-(methanesulfonamido)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.25574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.26302 241.8
[M+Na]+ 665.24496 236.4
[M-H]- 641.24846 242.6
[M+NH4]+ 660.28956 233.4
[M+K]+ 681.21890 235.0
[M+H-H2O]+ 625.25300 231.4
[M+HCOO]- 687.25394 243.9
[M+CH3COO]- 701.26959 271.1
[M+Na-2H]- 663.23041 242.4
[M]+ 642.25519 244.4
[M]- 642.25629 244.4
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.