PubChemLite - Leucettinib-21 (C18H22N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](COC)N=C1N/C(=C\C2=CC3=C(C=C2)N=CS3)/C(=O)N1

InChI

InChI=1S/C18H22N4O2S/c1-11(2)6-13(9-24-3)20-18-21-15(17(23)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,21,22,23)/b15-7-/t13-/m1/s1

InChIKey

CHQYAWLKOUOTQO-QVYJARAXSA-N

Compound name

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-methoxy-4-methylpentan-2-yl]iminoimidazolidin-4-one

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]+	359.15364	186.2
[M+Na]+	381.13558	193.3
[M-H]-	357.13908	189.2
[M+NH4]+	376.18018	199.4
[M+K]+	397.10952	187.5
[M+H-H2O]+	341.14362	178.5
[M+HCOO]-	403.14456	199.0
[M+CH3COO]-	417.16021	211.8
[M+Na-2H]-	379.12103	182.4
[M]+	358.14581	188.1
[M]-	358.14691	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.15364

186.2

[M+Na]+

381.13558

193.3

[M-H]-

357.13908

189.2

[M+NH4]+

376.18018

199.4

[M+K]+

397.10952

187.5

[M+H-H2O]+

341.14362

178.5

[M+HCOO]-

403.14456

199.0

[M+CH3COO]-

417.16021

211.8

[M+Na-2H]-

379.12103

182.4

[M]+

358.14581

188.1

[M]-

358.14691

188.1

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

Leucettinib-21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe