CID 16727979

Schembl7993097

Structural Information

Molecular Formula
C37H41N7O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5N=C4)O)(C)C
InChI
InChI=1S/C37H41N7O6S/c1-22-11-7-8-14-24(22)19-40-35(49)32-37(2,3)51-21-44(32)36(50)31(46)27(17-23-12-5-4-6-13-23)42-33(47)28(18-30(38)45)43-34(48)29-20-39-25-15-9-10-16-26(25)41-29/h4-16,20,27-28,31-32,46H,17-19,21H2,1-3H3,(H2,38,45)(H,40,49)(H,42,47)(H,43,48)/t27-,28-,31-,32+/m0/s1
InChIKey
JYRMKSINPRAGID-IQXRZRKZSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

711.2839 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.29118 252.5
[M+Na]+ 734.27312 247.7
[M-H]- 710.27662 258.3
[M+NH4]+ 729.31772 247.5
[M+K]+ 750.24706 246.5
[M+H-H2O]+ 694.28116 242.8
[M+HCOO]- 756.28210 256.8
[M+CH3COO]- 770.29775 286.4
[M+Na-2H]- 732.25857 269.1
[M]+ 711.28335 252.1
[M]- 711.28445 252.1
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