PubChemLite - 1448188-69-9 (C29H32N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)O

InChI

InChI=1S/C29H32N4O5S/c1-16(2)25(33-13-20-6-4-5-7-22(20)28(33)37)29(38)32-14-21(34)11-23(32)27(36)30-12-19-9-8-18(10-24(19)35)26-17(3)31-15-39-26/h4-10,15-16,21,23,25,34-35H,11-14H2,1-3H3,(H,30,36)/t21-,23+,25+/m1/s1

InChIKey

KNZQRBRUYSXXRG-VTZPFEBOSA-N

Compound name

(2S,4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.21663	229.1
[M+Na]+	571.19857	232.1
[M-H]-	547.20207	238.1
[M+NH4]+	566.24317	235.0
[M+K]+	587.17251	228.3
[M+H-H2O]+	531.20661	222.9
[M+HCOO]-	593.20755	236.2
[M+CH3COO]-	607.22320	247.9
[M+Na-2H]-	569.18402	217.4
[M]+	548.20880	231.4
[M]-	548.20990	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.21663

229.1

[M+Na]+

571.19857

232.1

[M-H]-

547.20207

238.1

[M+NH4]+

566.24317

235.0

[M+K]+

587.17251

228.3

[M+H-H2O]+

531.20661

222.9

[M+HCOO]-

593.20755

236.2

[M+CH3COO]-

607.22320

247.9

[M+Na-2H]-

569.18402

217.4

[M]+

548.20880

231.4

[M]-

548.20990

231.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1448188-69-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe