CID 514666

Schembl14579336

Structural Information

Molecular Formula
C35H38N4O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=CC=CC5=C4C=CC=N5)O)(C)C
InChI
InChI=1S/C35H38N4O5S/c1-23-11-7-8-14-25(23)20-37-33(42)32-35(2,3)45-22-39(32)34(43)31(41)28(19-24-12-5-4-6-13-24)38-30(40)21-44-29-17-9-16-27-26(29)15-10-18-36-27/h4-18,28,31-32,41H,19-22H2,1-3H3,(H,37,42)(H,38,40)/t28-,31-,32+/m0/s1
InChIKey
HUTOMHVRIASONW-JWBZKWLISA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-quinolin-5-yloxyacetyl)amino]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

626.2563 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.26358 245.4
[M+Na]+ 649.24552 244.4
[M-H]- 625.24902 253.0
[M+NH4]+ 644.29012 246.3
[M+K]+ 665.21946 240.3
[M+H-H2O]+ 609.25356 234.6
[M+HCOO]- 671.25450 252.2
[M+CH3COO]- 685.27015 265.0
[M+Na-2H]- 647.23097 241.6
[M]+ 626.25575 247.1
[M]- 626.25685 247.1
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