CID 514707

Schembl14579381

Structural Information

Molecular Formula
C34H36N4O4S
SMILES
CC1=CC=CC=C1CNC(=O)C2C(SCN2C(=O)[C@H](C(CC3=CC=CC=C3)NC(=O)C4=CC5=CC=CC=C5N=C4)O)(C)C
InChI
InChI=1S/C34H36N4O4S/c1-22-11-7-8-15-25(22)19-36-32(41)30-34(2,3)43-21-38(30)33(42)29(39)28(17-23-12-5-4-6-13-23)37-31(40)26-18-24-14-9-10-16-27(24)35-20-26/h4-16,18,20,28-30,39H,17,19,21H2,1-3H3,(H,36,41)(H,37,40)/t28?,29-,30?/m0/s1
InChIKey
JVAPXQFQUTZASL-GBYJYRDPSA-N
Compound name
3-[(2S)-2-hydroxy-4-phenyl-3-(quinoline-3-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

596.2457 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.25298 239.6
[M+Na]+ 619.23492 239.6
[M-H]- 595.23842 247.5
[M+NH4]+ 614.27952 242.0
[M+K]+ 635.20886 234.7
[M+H-H2O]+ 579.24296 229.1
[M+HCOO]- 641.24390 246.7
[M+CH3COO]- 655.25955 260.2
[M+Na-2H]- 617.22037 235.8
[M]+ 596.24515 239.8
[M]- 596.24625 239.8
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