PubChemLite - 124473-30-9 (C27H34N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSC2CCCC2)C3=NC4=C(N3)C=C5C(=C4)C(C(=O)C5(C)C)(C)C)OC

InChI

InChI=1S/C27H34N3O2S2/c1-16-22(15-33-34-17-9-7-8-10-17)30(12-11-23(16)32-6)25-28-20-13-18-19(14-21(20)29-25)27(4,5)24(31)26(18,2)3/h11-14,17H,7-10,15H2,1-6H3,(H,28,29)/q+1

InChIKey

VJZORKPKKLLKNT-UHFFFAOYSA-N

Compound name

2-[2-[(cyclopentyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-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]+	497.21654	215.5
[M+Na]+	519.19848	226.8
[M-H]-	495.20198	223.5
[M+NH4]+	514.24308	231.2
[M+K]+	535.17242	214.5
[M+H-H2O]+	479.20652	213.3
[M+HCOO]-	541.20746	221.8
[M+CH3COO]-	555.22311	230.0
[M+Na-2H]-	517.18393	212.5
[M]+	496.20871	222.7
[M]-	496.20981	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21654

215.5

[M+Na]+

519.19848

226.8

[M-H]-

495.20198

223.5

[M+NH4]+

514.24308

231.2

[M+K]+

535.17242

214.5

[M+H-H2O]+

479.20652

213.3

[M+HCOO]-

541.20746

221.8

[M+CH3COO]-

555.22311

230.0

[M+Na-2H]-

517.18393

212.5

[M]+

496.20871

222.7

[M]-

496.20981

222.7

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

124473-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe