PubChemLite - Ah-1058 (C30H28N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1[N+](=O)[O-])/C=C/CN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2

InChI

InChI=1S/C30H28N2O3/c1-35-28-14-6-10-25(30(28)32(33)34)11-7-19-31-20-17-24(18-21-31)29-26-12-4-2-8-22(26)15-16-23-9-3-5-13-27(23)29/h2-16H,17-21H2,1H3/b11-7+

InChIKey

HLPYTHVNPSSCNQ-YRNVUSSQSA-N

Compound name

1-[(E)-3-(3-methoxy-2-nitrophenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

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]+	465.21728	221.8
[M+Na]+	487.19922	224.0
[M-H]-	463.20272	231.0
[M+NH4]+	482.24382	228.3
[M+K]+	503.17316	216.9
[M+H-H2O]+	447.20726	215.3
[M+HCOO]-	509.20820	236.2
[M+CH3COO]-	523.22385	230.3
[M+Na-2H]-	485.18467	223.4
[M]+	464.20945	214.5
[M]-	464.21055	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21728

221.8

[M+Na]+

487.19922

224.0

[M-H]-

463.20272

231.0

[M+NH4]+

482.24382

228.3

[M+K]+

503.17316

216.9

[M+H-H2O]+

447.20726

215.3

[M+HCOO]-

509.20820

236.2

[M+CH3COO]-

523.22385

230.3

[M+Na-2H]-

485.18467

223.4

[M]+

464.20945

214.5

[M]-

464.21055

214.5

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

Ah-1058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe