PubChemLite - Schembl14602631 (C33H37N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N4CCC5=CC=CC=C5C4)(C)C)O

InChI

InChI=1S/C33H37N3O5S/c1-21-25(14-9-15-27(21)37)30(39)34-26(18-22-10-5-4-6-11-22)28(38)31(40)36-20-42-33(2,3)29(36)32(41)35-17-16-23-12-7-8-13-24(23)19-35/h4-15,26,28-29,37-38H,16-20H2,1-3H3,(H,34,39)/t26-,28-,29+/m0/s1

InChIKey

QRVGXHSOPWEIHB-PIZZNKLWSA-N

Compound name

N-[(2S,3S)-4-[(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

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]+	588.25268	236.8
[M+Na]+	610.23462	236.3
[M-H]-	586.23812	243.1
[M+NH4]+	605.27922	239.3
[M+K]+	626.20856	231.9
[M+H-H2O]+	570.24266	227.4
[M+HCOO]-	632.24360	239.1
[M+CH3COO]-	646.25925	254.8
[M+Na-2H]-	608.22007	229.9
[M]+	587.24485	234.8
[M]-	587.24595	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.25268

236.8

[M+Na]+

610.23462

236.3

[M-H]-

586.23812

243.1

[M+NH4]+

605.27922

239.3

[M+K]+

626.20856

231.9

[M+H-H2O]+

570.24266

227.4

[M+HCOO]-

632.24360

239.1

[M+CH3COO]-

646.25925

254.8

[M+Na-2H]-

608.22007

229.9

[M]+

587.24485

234.8

[M]-

587.24595

234.8

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

Schembl14602631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe