CID 473028

Je-1520

Structural Information

Molecular Formula
C33H39N3O5S
SMILES
CCC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=CC=C4C)(C)C)O
InChI
InChI=1S/C33H39N3O5S/c1-5-24-25(16-11-17-27(24)37)30(39)35-26(18-22-13-7-6-8-14-22)28(38)32(41)36-20-42-33(3,4)29(36)31(40)34-19-23-15-10-9-12-21(23)2/h6-17,26,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
InChIKey
POIJPWBGRRKOEC-PIZZNKLWSA-N
Compound name
(4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

589.26105 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.26833 240.7
[M+Na]+ 612.25027 240.0
[M-H]- 588.25377 248.0
[M+NH4]+ 607.29487 243.5
[M+K]+ 628.22421 235.7
[M+H-H2O]+ 572.25831 231.5
[M+HCOO]- 634.25925 248.3
[M+CH3COO]- 648.27490 258.6
[M+Na-2H]- 610.23572 233.1
[M]+ 589.26050 241.3
[M]- 589.26160 241.3
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

No patent data available for this compound.