PubChemLite - 72906-37-7 (C29H23N2O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=C3C4=C(C5=CC=CC=C5C3=O)C6=C(C=CC(=C6)C)[N+](=C4C=C2)C

InChI

InChI=1S/C29H22N2O/c1-17-8-11-19(12-9-17)30-23-13-15-25-28-26(22-16-18(2)10-14-24(22)31(25)3)20-6-4-5-7-21(20)29(32)27(23)28/h4-16H,1-3H3/p+1

InChIKey

UHZZZEDFZQOFOA-UHFFFAOYSA-O

Compound name

4,8-dimethyl-12-(4-methylanilino)-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-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]+	416.18831	209.2
[M+Na]+	438.17025	218.8
[M-H]-	414.17375	217.7
[M+NH4]+	433.21485	221.3
[M+K]+	454.14419	204.7
[M+H-H2O]+	398.17829	198.5
[M+HCOO]-	460.17923	225.1
[M+CH3COO]-	474.19488	217.6
[M+Na-2H]-	436.15570	217.1
[M]+	415.18048	211.2
[M]-	415.18158	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.18831

209.2

[M+Na]+

438.17025

218.8

[M-H]-

414.17375

217.7

[M+NH4]+

433.21485

221.3

[M+K]+

454.14419

204.7

[M+H-H2O]+

398.17829

198.5

[M+HCOO]-

460.17923

225.1

[M+CH3COO]-

474.19488

217.6

[M+Na-2H]-

436.15570

217.1

[M]+

415.18048

211.2

[M]-

415.18158

211.2

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

72906-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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