CID 474132

Schembl6578031

Structural Information

Molecular Formula
C31H35N3O5S
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)O
InChI
InChI=1S/C31H35N3O5S/c1-3-23-24(14-9-15-27(23)35)29(37)33-25(16-21-11-5-4-6-12-21)28(36)31(39)34-19-40-18-26(34)30(38)32-17-22-13-8-7-10-20(22)2/h4-15,25-26,28,35-36H,3,16-19H2,1-2H3,(H,32,38)(H,33,37)/t25-,26-,28-/m0/s1
InChIKey
ADHNDUSYFBBCMD-NSVAZKTRSA-N
Compound name
(4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

561.22974 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.23702 233.0
[M+Na]+ 584.21896 231.5
[M-H]- 560.22246 240.3
[M+NH4]+ 579.26356 234.8
[M+K]+ 600.19290 226.8
[M+H-H2O]+ 544.22700 223.1
[M+HCOO]- 606.22794 241.5
[M+CH3COO]- 620.24359 252.2
[M+Na-2H]- 582.20441 225.4
[M]+ 561.22919 232.1
[M]- 561.23029 232.1
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.