PubChemLite - Piericidin a (C25H37NO4)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O

InChI

InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1

InChIKey

BBLGCDSLCDDALX-LKGBESRRSA-N

Compound name

2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-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]+	416.27953	204.0
[M+Na]+	438.26147	207.6
[M-H]-	414.26497	202.5
[M+NH4]+	433.30607	212.3
[M+K]+	454.23541	202.3
[M+H-H2O]+	398.26951	196.7
[M+HCOO]-	460.27045	215.8
[M+CH3COO]-	474.28610	227.7
[M+Na-2H]-	436.24692	194.6
[M]+	415.27170	206.9
[M]-	415.27280	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.27953

204.0

[M+Na]+

438.26147

207.6

[M-H]-

414.26497

202.5

[M+NH4]+

433.30607

212.3

[M+K]+

454.23541

202.3

[M+H-H2O]+

398.26951

196.7

[M+HCOO]-

460.27045

215.8

[M+CH3COO]-

474.28610

227.7

[M+Na-2H]-

436.24692

194.6

[M]+

415.27170

206.9

[M]-

415.27280

206.9

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

Piericidin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe