PubChemLite - Chebi:149709 (C25H31NO4)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CC1=C(C=C(OC1=O)C2=CN=CC=C2)O)/C)/CC[C@H]3C(O3)(C)C

InChI

InChI=1S/C25H31NO4/c1-17(7-5-8-18(2)11-13-23-25(3,4)30-23)10-12-20-21(27)15-22(29-24(20)28)19-9-6-14-26-16-19/h6,8-10,14-16,23,27H,5,7,11-13H2,1-4H3/b17-10+,18-8+/t23-/m0/s1

InChIKey

RZIYORCRADGFNA-AWVGLTPVSA-N

Compound name

3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-6-pyridin-3-ylpyran-2-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]+	410.23258	200.8
[M+Na]+	432.21452	208.8
[M-H]-	408.21802	209.6
[M+NH4]+	427.25912	204.7
[M+K]+	448.18846	205.6
[M+H-H2O]+	392.22256	192.0
[M+HCOO]-	454.22350	216.3
[M+CH3COO]-	468.23915	226.0
[M+Na-2H]-	430.19997	200.7
[M]+	409.22475	209.0
[M]-	409.22585	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.23258

200.8

[M+Na]+

432.21452

208.8

[M-H]-

408.21802

209.6

[M+NH4]+

427.25912

204.7

[M+K]+

448.18846

205.6

[M+H-H2O]+

392.22256

192.0

[M+HCOO]-

454.22350

216.3

[M+CH3COO]-

468.23915

226.0

[M+Na-2H]-

430.19997

200.7

[M]+

409.22475

209.0

[M]-

409.22585

209.0

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

Chebi:149709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe