PubChemLite - 124473-55-8 (C26H35N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSCCN(C)C)C2=NC3=C(N2)C=C4C(=C3)C(C(=O)C4(C)C)(C)C)OC

InChI

InChI=1S/C26H35N4O2S2/c1-16-21(15-34-33-12-11-29(6)7)30(10-9-22(16)32-8)24-27-19-13-17-18(14-20(19)28-24)26(4,5)23(31)25(17,2)3/h9-10,13-14H,11-12,15H2,1-8H3,(H,27,28)/q+1

InChIKey

DJLOKPBVQLCPGI-UHFFFAOYSA-N

Compound name

2-[2-[[2-(dimethylamino)ethyldisulfanyl]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]+	500.22743	212.2
[M+Na]+	522.20937	223.0
[M-H]-	498.21287	217.8
[M+NH4]+	517.25397	226.4
[M+K]+	538.18331	211.1
[M+H-H2O]+	482.21741	209.0
[M+HCOO]-	544.21835	219.9
[M+CH3COO]-	558.23400	238.0
[M+Na-2H]-	520.19482	213.2
[M]+	499.21960	223.0
[M]-	499.22070	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22743

212.2

[M+Na]+

522.20937

223.0

[M-H]-

498.21287

217.8

[M+NH4]+

517.25397

226.4

[M+K]+

538.18331

211.1

[M+H-H2O]+

482.21741

209.0

[M+HCOO]-

544.21835

219.9

[M+CH3COO]-

558.23400

238.0

[M+Na-2H]-

520.19482

213.2

[M]+

499.21960

223.0

[M]-

499.22070

223.0

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

124473-55-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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