CID 10054609

Sm-322377

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(=CC=C3)OC)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C
InChI
InChI=1S/C34H41N3O6S/c1-20-10-7-11-21(2)26(20)18-35-32(41)30-34(4,5)44-19-37(30)33(42)29(39)27(17-23-12-8-13-24(16-23)43-6)36-31(40)25-14-9-15-28(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
FXVJOKDPGURLMD-LOAGWBBBSA-N
Compound name
(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(3-methoxyphenyl)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.