CID 486791

Chembl482842

Structural Information

Molecular Formula
C27H38N2O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCS(=O)(=O)C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H38N2O7S2/c1-20(2)17-29(38(34,35)24-13-11-23(36-3)12-14-24)18-26(30)25(16-21-8-5-4-6-9-21)28-27(31)22-10-7-15-37(32,33)19-22/h4-6,8-9,11-14,20,22,25-26,30H,7,10,15-19H2,1-3H3,(H,28,31)/t22-,25+,26-/m1/s1
InChIKey
YLSJOURJYVERHZ-ZSQFBXSQSA-N
Compound name
(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1,1-dioxothiane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

566.21204 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.21932 227.1
[M+Na]+ 589.20126 224.5
[M-H]- 565.20476 232.2
[M+NH4]+ 584.24586 230.8
[M+K]+ 605.17520 222.1
[M+H-H2O]+ 549.20930 218.3
[M+HCOO]- 611.21024 230.9
[M+CH3COO]- 625.22589 251.7
[M+Na-2H]- 587.18671 226.5
[M]+ 566.21149 229.5
[M]- 566.21259 229.5
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.