CID 473593

Ro31-8624

Structural Information

Molecular Formula
C32H40N6O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C32H40N6O5S/c1-32(2,3)37-31(43)26-18-44-19-38(26)17-27(39)24(15-20-9-5-4-6-10-20)35-30(42)25(16-28(33)40)36-29(41)23-14-13-21-11-7-8-12-22(21)34-23/h4-14,24-27,39H,15-19H2,1-3H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t24-,25-,26-,27+/m0/s1
InChIKey
AZQBIRIVFIRAHS-YIPNQBBMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.2781 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.28538 238.0
[M+Na]+ 643.26732 232.6
[M-H]- 619.27082 241.7
[M+NH4]+ 638.31192 236.5
[M+K]+ 659.24126 230.9
[M+H-H2O]+ 603.27536 228.8
[M+HCOO]- 665.27630 243.1
[M+CH3COO]- 679.29195 269.8
[M+Na-2H]- 641.25277 235.1
[M]+ 620.27755 235.9
[M]- 620.27865 235.9
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.