PubChemLite - 3h-indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-pentyl-2h-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-pentyl-, bromide (C35H47N2)

Structural Information

Molecular Formula

SMILES

CCCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCC)(C)C

InChI

InChI=1S/C35H47N2/c1-7-9-18-26-36-30-22-16-14-20-28(30)34(3,4)32(36)24-12-11-13-25-33-35(5,6)29-21-15-17-23-31(29)37(33)27-19-10-8-2/h11-17,20-25H,7-10,18-19,26-27H2,1-6H3/q+1

InChIKey

YRRPWVIUUKDQFM-UHFFFAOYSA-N

Compound name

(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-pentylindole

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]+	496.38121	236.8
[M+Na]+	518.36315	243.6
[M-H]-	494.36665	241.8
[M+NH4]+	513.40775	251.2
[M+K]+	534.33709	227.1
[M+H-H2O]+	478.37119	229.1
[M+HCOO]-	540.37213	250.9
[M+CH3COO]-	554.38778	239.3
[M+Na-2H]-	516.34860	232.7
[M]+	495.37338	240.4
[M]-	495.37448	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.38121

236.8

[M+Na]+

518.36315

243.6

[M-H]-

494.36665

241.8

[M+NH4]+

513.40775

251.2

[M+K]+

534.33709

227.1

[M+H-H2O]+

478.37119

229.1

[M+HCOO]-

540.37213

250.9

[M+CH3COO]-

554.38778

239.3

[M+Na-2H]-

516.34860

232.7

[M]+

495.37338

240.4

[M]-

495.37448

240.4

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

3h-indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-pentyl-2h-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-pentyl-, bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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