CID 473021

Chembl53076

Structural Information

Molecular Formula
C29H31N3O5S
SMILES
CC1=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=C4)O
InChI
InChI=1S/C29H31N3O5S/c1-19-22(13-8-14-25(19)33)27(35)31-23(15-20-9-4-2-5-10-20)26(34)29(37)32-18-38-17-24(32)28(36)30-16-21-11-6-3-7-12-21/h2-14,23-24,26,33-34H,15-18H2,1H3,(H,30,36)(H,31,35)/t23-,24-,26-/m0/s1
InChIKey
PXPQXPHZRUMEEM-GNKBHMEESA-N
Compound name
(4R)-N-benzyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.1984 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.20568 224.4
[M+Na]+ 556.18762 223.0
[M-H]- 532.19112 231.7
[M+NH4]+ 551.23222 227.1
[M+K]+ 572.16156 218.6
[M+H-H2O]+ 516.19566 214.6
[M+HCOO]- 578.19660 233.6
[M+CH3COO]- 592.21225 245.2
[M+Na-2H]- 554.17307 218.3
[M]+ 533.19785 222.5
[M]- 533.19895 222.5
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.