PubChemLite - 172491-72-4 (C34H39N2)

Structural Information

Molecular Formula

SMILES

CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\C=C\C4=[N+](C5=CC=CC=C5C4(C)C)C)(C)C

InChI

InChI=1S/C34H39N2/c1-7-8-24-36-29-23-22-25-16-12-13-17-26(25)32(29)34(4,5)31(36)21-11-9-10-20-30-33(2,3)27-18-14-15-19-28(27)35(30)6/h9-23H,7-8,24H2,1-6H3/q+1

InChIKey

XUFOBHNZORIHPX-UHFFFAOYSA-N

Compound name

(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole

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]+	476.31858	231.3
[M+Na]+	498.30052	240.6
[M-H]-	474.30402	238.2
[M+NH4]+	493.34512	247.4
[M+K]+	514.27446	223.6
[M+H-H2O]+	458.30856	222.9
[M+HCOO]-	520.30950	245.2
[M+CH3COO]-	534.32515	235.5
[M+Na-2H]-	496.28597	228.8
[M]+	475.31075	233.6
[M]-	475.31185	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.31858

231.3

[M+Na]+

498.30052

240.6

[M-H]-

474.30402

238.2

[M+NH4]+

493.34512

247.4

[M+K]+

514.27446

223.6

[M+H-H2O]+

458.30856

222.9

[M+HCOO]-

520.30950

245.2

[M+CH3COO]-

534.32515

235.5

[M+Na-2H]-

496.28597

228.8

[M]+

475.31075

233.6

[M]-

475.31185

233.6

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

172491-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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