PubChemLite - Schembl14111733 (C32H29N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)NC(=N2)CC3=CC=C(C=C3)NC(=O)[C@@H]4CSC(N4C(=O)OCC5=CC=CC=C5)C6=CC=NC=C6

InChI

InChI=1S/C32H29N5O3S/c1-21-6-5-9-26-29(21)36-28(35-26)18-22-10-12-25(13-11-22)34-30(38)27-20-41-31(24-14-16-33-17-15-24)37(27)32(39)40-19-23-7-3-2-4-8-23/h2-17,27,31H,18-20H2,1H3,(H,34,38)(H,35,36)/t27-,31?/m0/s1

InChIKey

AOEXMIKYJYKHSM-LMUZMDBKSA-N

Compound name

benzyl (4R)-4-[[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

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]+	564.20638	230.2
[M+Na]+	586.18832	235.6
[M-H]-	562.19182	241.3
[M+NH4]+	581.23292	232.3
[M+K]+	602.16226	227.4
[M+H-H2O]+	546.19636	219.1
[M+HCOO]-	608.19730	240.9
[M+CH3COO]-	622.21295	235.6
[M+Na-2H]-	584.17377	226.1
[M]+	563.19855	232.0
[M]-	563.19965	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.20638

230.2

[M+Na]+

586.18832

235.6

[M-H]-

562.19182

241.3

[M+NH4]+

581.23292

232.3

[M+K]+

602.16226

227.4

[M+H-H2O]+

546.19636

219.1

[M+HCOO]-

608.19730

240.9

[M+CH3COO]-

622.21295

235.6

[M+Na-2H]-

584.17377

226.1

[M]+

563.19855

232.0

[M]-

563.19965

232.0

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

Schembl14111733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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