PubChemLite - Schembl29861995 (C27H31NO4)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)C/C(=C\CC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)/C)C

InChI

InChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10-

InChIKey

ZJTHOPGQZOXEJX-GRSHGNNSSA-N

Compound name

6-[(2Z)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-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]+	434.23258	209.6
[M+Na]+	456.21452	214.4
[M-H]-	432.21802	213.8
[M+NH4]+	451.25912	219.9
[M+K]+	472.18846	208.3
[M+H-H2O]+	416.22256	201.1
[M+HCOO]-	478.22350	224.1
[M+CH3COO]-	492.23915	231.2
[M+Na-2H]-	454.19997	203.0
[M]+	433.22475	212.7
[M]-	433.22585	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23258

209.6

[M+Na]+

456.21452

214.4

[M-H]-

432.21802

213.8

[M+NH4]+

451.25912

219.9

[M+K]+

472.18846

208.3

[M+H-H2O]+

416.22256

201.1

[M+HCOO]-

478.22350

224.1

[M+CH3COO]-

492.23915

231.2

[M+Na-2H]-

454.19997

203.0

[M]+

433.22475

212.7

[M]-

433.22585

212.7

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

Schembl29861995

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe