23178-67-8 (C37H37N2)

Structural Information

Molecular Formula

SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC=CC=CC=C4C(C5=C(N4C)C=CC6=CC=CC=C65)(C)C)C

InChI

InChI=1S/C37H37N2/c1-36(2)32(38(5)30-24-22-26-16-12-14-18-28(26)34(30)36)20-10-8-7-9-11-21-33-37(3,4)35-29-19-15-13-17-27(29)23-25-31(35)39(33)6/h7-25H,1-6H3/q+1

InChIKey

PARNPWGHDNMVOG-UHFFFAOYSA-N

Compound name

1,1,3-trimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]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]+	510.302976	242.1
[M+Na]+	532.284918	253.0
[M-H]-	508.288424	250.3
[M+NH4]+	527.329523	257.4
[M+K]+	548.258858	234.3
[M+H-H2O]+	492.292960	231.9
[M+HCOO]-	554.293901	255.6
[M+CH3COO]-	568.309551	248.9
[M+Na-2H]-	530.270366	239.8
[M]+	509.29515142	244.6
[M]-	509.29624858	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.302976

242.1

[M+Na]+

532.284918

253.0

[M-H]-

508.288424

250.3

[M+NH4]+

527.329523

257.4

[M+K]+

548.258858

234.3

[M+H-H2O]+

492.292960

231.9

[M+HCOO]-

554.293901

255.6

[M+CH3COO]-

568.309551

248.9

[M+Na-2H]-

530.270366

239.8

[M]+

509.29515142

244.6

[M]-

509.29624858

244.6

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

23178-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe