CID 462292

Bdbm9628

Structural Information

Molecular Formula
C31H38FN3O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)F)NS(=O)(=O)C)O
InChI
InChI=1S/C31H38FN3O5S2/c1-31(2,3)34-29(37)25-13-9-8-12-22(25)19-28(36)26(18-21-10-6-5-7-11-21)33-30(38)27(35-42(4,39)40)20-41-24-16-14-23(32)15-17-24/h5-17,26-28,35-36H,18-20H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+,28+/m0/s1
InChIKey
BEPIELKYWZFGIL-UPRLRBBYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-fluorophenyl)sulfanyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.2237 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.23098 239.8
[M+Na]+ 638.21292 237.0
[M-H]- 614.21642 242.9
[M+NH4]+ 633.25752 239.2
[M+K]+ 654.18686 231.6
[M+H-H2O]+ 598.22096 228.8
[M+HCOO]- 660.22190 243.1
[M+CH3COO]- 674.23755 263.0
[M+Na-2H]- 636.19837 239.0
[M]+ 615.22315 240.6
[M]- 615.22425 240.6
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.