CID 472699

Bdbm9272

Structural Information

Molecular Formula
C28H41N3O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C28H41N3O7S2/c1-19(2)17-31(40(36,37)23-12-10-22(29)11-13-23)18-25(32)24(16-21-8-6-5-7-9-21)30-28(33)38-26-14-15-39(34,35)27(26)20(3)4/h5-13,19-20,24-27,32H,14-18,29H2,1-4H3,(H,30,33)/t24-,25+,26+,27+/m0/s1
InChIKey
POZMOLJVHGBVQU-FICKONGGSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.2386 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.24588 235.9
[M+Na]+ 618.22782 233.3
[M-H]- 594.23132 241.5
[M+NH4]+ 613.27242 240.2
[M+K]+ 634.20176 231.7
[M+H-H2O]+ 578.23586 228.7
[M+HCOO]- 640.23680 240.8
[M+CH3COO]- 654.25245 260.1
[M+Na-2H]- 616.21327 232.7
[M]+ 595.23805 239.3
[M]- 595.23915 239.3
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.