PubChemLite - 886046-46-4 (C39H45N2)

Structural Information

Molecular Formula

SMILES

CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\C4=[N+](C5=C(C4(C)C)C6=CC=CC=C6C=C5)CCCC)(C)C

InChI

InChI=1S/C39H45N2/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2/h11-25H,7-10,26-27H2,1-6H3/q+1

InChIKey

BFAYBUSKUHTAIY-UHFFFAOYSA-N

Compound name

(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[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]+	542.36558	252.3
[M+Na]+	564.34752	261.4
[M-H]-	540.35102	259.8
[M+NH4]+	559.39212	266.2
[M+K]+	580.32146	243.5
[M+H-H2O]+	524.35556	241.5
[M+HCOO]-	586.35650	264.6
[M+CH3COO]-	600.37215	258.0
[M+Na-2H]-	562.33297	248.9
[M]+	541.35775	256.7
[M]-	541.35885	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.36558

252.3

[M+Na]+

564.34752

261.4

[M-H]-

540.35102

259.8

[M+NH4]+

559.39212

266.2

[M+K]+

580.32146

243.5

[M+H-H2O]+

524.35556

241.5

[M+HCOO]-

586.35650

264.6

[M+CH3COO]-

600.37215

258.0

[M+Na-2H]-

562.33297

248.9

[M]+

541.35775

256.7

[M]-

541.35885

256.7

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

886046-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe