CID 461232

Bdbm827

Structural Information

Molecular Formula
C29H43FN4O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CSC2=CC=C(C=C2)F)NS(=O)(=O)C)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C29H43FN4O5S2/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(33-41(6,38)39)19-40-23-14-12-22(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
QZDJOQNQPQZWDU-JIMJEQGWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-fluorophenyl)sulfanyl-2-(methanesulfonamido)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.26587 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.27315 239.7
[M+Na]+ 633.25509 234.6
[M-H]- 609.25859 240.6
[M+NH4]+ 628.29969 239.7
[M+K]+ 649.22903 231.7
[M+H-H2O]+ 593.26313 228.9
[M+HCOO]- 655.26407 242.4
[M+CH3COO]- 669.27972 268.0
[M+Na-2H]- 631.24054 237.1
[M]+ 610.26532 241.7
[M]- 610.26642 241.7
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.