PubChemLite - Chebi:155889 (C27H31NO4)

Structural Information

Molecular Formula

SMILES

C/C=C\C=C\C[C@@H](C)CC/C=C(\C)/C=C/C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O

InChI

InChI=1S/C27H31NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(18-28-27(25)32)21-13-15-22(29)16-14-21/h4-7,11-19,29H,8-10H2,1-3H3,(H2,28,31,32)/b5-4-,7-6+,17-12+,20-11+/t19-/m1/s1

InChIKey

WEDGCCUNYOUPHX-BQACNKTJSA-N

Compound name

3-[(2E,4E,8S,10E,12Z)-4,8-dimethyltetradeca-2,4,10,12-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-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]+	434.23258	208.8
[M+Na]+	456.21452	212.7
[M-H]-	432.21802	209.0
[M+NH4]+	451.25912	214.9
[M+K]+	472.18846	203.9
[M+H-H2O]+	416.22256	199.8
[M+HCOO]-	478.22350	221.8
[M+CH3COO]-	492.23915	225.0
[M+Na-2H]-	454.19997	202.5
[M]+	433.22475	208.2
[M]-	433.22585	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23258

208.8

[M+Na]+

456.21452

212.7

[M-H]-

432.21802

209.0

[M+NH4]+

451.25912

214.9

[M+K]+

472.18846

203.9

[M+H-H2O]+

416.22256

199.8

[M+HCOO]-

478.22350

221.8

[M+CH3COO]-

492.23915

225.0

[M+Na-2H]-

454.19997

202.5

[M]+

433.22475

208.2

[M]-

433.22585

208.2

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

Chebi:155889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe