CID 16727995

Schembl7990261

Structural Information

Molecular Formula
C30H42N4O6S2
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NS(=O)(=O)C)O)(C)C
InChI
InChI=1S/C30H42N4O6S2/c1-19(2)24(33-42(6,39)40)27(36)32-23(16-21-13-8-7-9-14-21)25(35)29(38)34-18-41-30(4,5)26(34)28(37)31-17-22-15-11-10-12-20(22)3/h7-15,19,23-26,33,35H,16-18H2,1-6H3,(H,31,37)(H,32,36)/t23-,24-,25-,26+/m0/s1
InChIKey
LFVKXCHKWWUNFP-ASDGIDEWSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

618.2546 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26188 239.6
[M+Na]+ 641.24382 235.9
[M-H]- 617.24732 243.1
[M+NH4]+ 636.28842 241.4
[M+K]+ 657.21776 233.6
[M+H-H2O]+ 601.25186 232.6
[M+HCOO]- 663.25280 240.9
[M+CH3COO]- 677.26845 264.5
[M+Na-2H]- 639.22927 235.7
[M]+ 618.25405 241.5
[M]- 618.25515 241.5
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

patents stripe