PubChemLite - Ono-5334 (C21H34N4O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@H](C2CCOCC2)NC(=O)C3CCCCCC3)/N1C

InChI

InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28)/b24-21-/t14-,17+/m1/s1

InChIKey

BTZCSXIUAFVRTE-CHGLIHOBSA-N

Compound name

N-[(1S)-3-[(2Z)-2-[(4R)-3,4-dimethyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide

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]+	439.23735	207.0
[M+Na]+	461.21929	201.6
[M-H]-	437.22279	214.7
[M+NH4]+	456.26389	213.3
[M+K]+	477.19323	205.7
[M+H-H2O]+	421.22733	197.0
[M+HCOO]-	483.22827	214.2
[M+CH3COO]-	497.24392	233.7
[M+Na-2H]-	459.20474	199.4
[M]+	438.22952	196.9
[M]-	438.23062	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.23735

207.0

[M+Na]+

461.21929

201.6

[M-H]-

437.22279

214.7

[M+NH4]+

456.26389

213.3

[M+K]+

477.19323

205.7

[M+H-H2O]+

421.22733

197.0

[M+HCOO]-

483.22827

214.2

[M+CH3COO]-

497.24392

233.7

[M+Na-2H]-

459.20474

199.4

[M]+

438.22952

196.9

[M]-

438.23062

196.9

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

Ono-5334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe