CID 481387

(3-{(2s,4r)-4-hydroxy-5-[(2-methylpropyl)(phenylsulfonyl)amino]-2-benzylpentyl}(1,3-thiazolidin-4-yl))-n-(tert-butyl)carboxamide

Structural Information

Molecular Formula
C30H45N3O4S2
SMILES
CC(C)CN(C[C@@H](C[C@H](CC1=CC=CC=C1)CN2CSCC2C(=O)NC(C)(C)C)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C30H45N3O4S2/c1-23(2)18-33(39(36,37)27-14-10-7-11-15-27)20-26(34)17-25(16-24-12-8-6-9-13-24)19-32-22-38-21-28(32)29(35)31-30(3,4)5/h6-15,23,25-26,28,34H,16-22H2,1-5H3,(H,31,35)/t25-,26+,28?/m0/s1
InChIKey
JPADNGPOXOUPQI-VEPNZUSMSA-N
Compound name
3-[(2S,4R)-5-[benzenesulfonyl(2-methylpropyl)amino]-2-benzyl-4-hydroxypentyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.28516 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.29244 236.5
[M+Na]+ 598.27438 233.5
[M-H]- 574.27788 241.5
[M+NH4]+ 593.31898 239.6
[M+K]+ 614.24832 229.6
[M+H-H2O]+ 558.28242 227.8
[M+HCOO]- 620.28336 238.6
[M+CH3COO]- 634.29901 255.4
[M+Na-2H]- 596.25983 232.3
[M]+ 575.28461 238.9
[M]- 575.28571 238.9
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.