CID 3013208

(4r)-n-[(2-ethoxyphenyl)methyl]-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C33H39N3O6S
SMILES
CCOC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C
InChI
InChI=1S/C33H39N3O6S/c1-5-42-27-17-10-9-14-23(27)19-34-31(40)29-33(3,4)43-20-36(29)32(41)28(38)25(18-22-12-7-6-8-13-22)35-30(39)24-15-11-16-26(37)21(24)2/h6-17,25,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t25-,28-,29+/m0/s1
InChIKey
MSWJENUFMRWVDJ-OWPQXHQJSA-N
Compound name
(4R)-N-[(2-ethoxyphenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.256 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.26328 242.8
[M+Na]+ 628.24522 241.7
[M-H]- 604.24872 250.1
[M+NH4]+ 623.28982 244.9
[M+K]+ 644.21916 238.4
[M+H-H2O]+ 588.25326 233.5
[M+HCOO]- 650.25420 250.6
[M+CH3COO]- 664.26985 260.8
[M+Na-2H]- 626.23067 235.8
[M]+ 605.25545 244.8
[M]- 605.25655 244.8
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.