PubChemLite - 124473-31-0 (C24H30N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSCCO)C2=NC3=C(N2)C=C4C(=C3)C(C(=O)C4(C)C)(C)C)OC

InChI

InChI=1S/C24H30N3O3S2/c1-14-19(13-32-31-10-9-28)27(8-7-20(14)30-6)22-25-17-11-15-16(12-18(17)26-22)24(4,5)21(29)23(15,2)3/h7-8,11-12,28H,9-10,13H2,1-6H3,(H,25,26)/q+1

InChIKey

GJAZEBWOPOLXKG-UHFFFAOYSA-N

Compound name

2-[2-[(2-hydroxyethyldisulfanyl)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]+	473.18013	205.4
[M+Na]+	495.16207	217.2
[M-H]-	471.16557	208.9
[M+NH4]+	490.20667	219.7
[M+K]+	511.13601	204.4
[M+H-H2O]+	455.17011	203.2
[M+HCOO]-	517.17105	211.2
[M+CH3COO]-	531.18670	224.5
[M+Na-2H]-	493.14752	206.6
[M]+	472.17230	214.9
[M]-	472.17340	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18013

205.4

[M+Na]+

495.16207

217.2

[M-H]-

471.16557

208.9

[M+NH4]+

490.20667

219.7

[M+K]+

511.13601

204.4

[M+H-H2O]+

455.17011

203.2

[M+HCOO]-

517.17105

211.2

[M+CH3COO]-

531.18670

224.5

[M+Na-2H]-

493.14752

206.6

[M]+

472.17230

214.9

[M]-

472.17340

214.9

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

124473-31-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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