CID 15958342

Schembl6731014

Structural Information

Molecular Formula
C34H41N3O6S
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)OC)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C
InChI
InChI=1S/C34H41N3O6S/c1-20-9-7-10-21(2)26(20)18-35-32(41)30-34(4,5)44-19-37(30)33(42)29(39)27(17-23-13-15-24(43-6)16-14-23)36-31(40)25-11-8-12-28(38)22(25)3/h7-16,27,29-30,38-39H,17-19H2,1-6H3,(H,35,41)(H,36,40)/t27-,29-,30+/m0/s1
InChIKey
GBAYCJJZSAOLEU-LOAGWBBBSA-N
Compound name
(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-methoxyphenyl)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

619.2716 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.27888 246.8
[M+Na]+ 642.26082 246.8
[M-H]- 618.26432 254.6
[M+NH4]+ 637.30542 248.8
[M+K]+ 658.23476 243.6
[M+H-H2O]+ 602.26886 237.9
[M+HCOO]- 664.26980 254.1
[M+CH3COO]- 678.28545 266.5
[M+Na-2H]- 640.24627 238.2
[M]+ 619.27105 250.1
[M]- 619.27215 250.1
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

patents stripe