PubChemLite - 192c86 (C20H33N3O4S)

Structural Information

Molecular Formula

SMILES

CCN1C2CC(CC2N(C1=O)/N=C/C(C3CCCCC3)O)SCCCC(=O)O

InChI

InChI=1S/C20H33N3O4S/c1-2-22-16-11-15(28-10-6-9-19(25)26)12-17(16)23(20(22)27)21-13-18(24)14-7-4-3-5-8-14/h13-18,24H,2-12H2,1H3,(H,25,26)/b21-13+

InChIKey

YDMMNNOYPGHBEY-FYJGNVAPSA-N

Compound name

4-[[3-[(E)-(2-cyclohexyl-2-hydroxyethylidene)amino]-1-ethyl-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-5-yl]sulfanyl]butanoic acid

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]+	412.22646	200.7
[M+Na]+	434.20840	201.8
[M-H]-	410.21190	202.3
[M+NH4]+	429.25300	212.4
[M+K]+	450.18234	198.0
[M+H-H2O]+	394.21644	193.9
[M+HCOO]-	456.21738	207.0
[M+CH3COO]-	470.23303	223.1
[M+Na-2H]-	432.19385	191.9
[M]+	411.21863	199.0
[M]-	411.21973	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.22646

200.7

[M+Na]+

434.20840

201.8

[M-H]-

410.21190

202.3

[M+NH4]+

429.25300

212.4

[M+K]+

450.18234

198.0

[M+H-H2O]+

394.21644

193.9

[M+HCOO]-

456.21738

207.0

[M+CH3COO]-

470.23303

223.1

[M+Na-2H]-

432.19385

191.9

[M]+

411.21863

199.0

[M]-

411.21973

199.0

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

192c86

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe