CID 16072570

Schembl6726940

Structural Information

Molecular Formula
C33H38FN3O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=C(C=C3)OC)NC(=O)C4=C(C(=C(C=C4)F)O)C)O)(C)C
InChI
InChI=1S/C33H38FN3O6S/c1-19-8-6-7-9-22(19)17-35-31(41)29-33(3,4)44-18-37(29)32(42)28(39)26(16-21-10-12-23(43-5)13-11-21)36-30(40)24-14-15-25(34)27(38)20(24)2/h6-15,26,28-29,38-39H,16-18H2,1-5H3,(H,35,41)(H,36,40)/t26-,28-,29+/m0/s1
InChIKey
MRGAPCLCYUDJHG-PIZZNKLWSA-N
Compound name
(4R)-3-[(2S,3S)-3-[(4-fluoro-3-hydroxy-2-methylbenzoyl)amino]-2-hydroxy-4-(4-methoxyphenyl)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

4
Patents

623.2465 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.25378 245.7
[M+Na]+ 646.23572 246.2
[M-H]- 622.23922 252.2
[M+NH4]+ 641.28032 247.4
[M+K]+ 662.20966 242.7
[M+H-H2O]+ 606.24376 236.0
[M+HCOO]- 668.24470 252.3
[M+CH3COO]- 682.26035 266.1
[M+Na-2H]- 644.22117 236.9
[M]+ 623.24595 247.7
[M]- 623.24705 247.7
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