PubChemLite - Piericidin b1 n-oxide (C26H39NO5)

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(N1O)OC)OC)C)/C)OC

InChI

InChI=1S/C26H39NO5/c1-10-19(4)24(30-7)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(28)25(31-8)26(32-9)27(22)29/h10-11,13-14,16,20,24,29H,12,15H2,1-9H3/b13-11-,17-14-,18-16-,19-10-/t20-,24+/m0/s1

InChIKey

UGGPSLQRTUOXFD-PUTCWZFGSA-N

Compound name

1-hydroxy-2,3-dimethoxy-6-[(2Z,5Z,7Z,9S,10S,11Z)-10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5-methylpyridin-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]+	446.29012	208.9
[M+Na]+	468.27206	213.3
[M-H]-	444.27556	209.0
[M+NH4]+	463.31666	216.9
[M+K]+	484.24600	209.4
[M+H-H2O]+	428.28010	201.4
[M+HCOO]-	490.28104	222.2
[M+CH3COO]-	504.29669	236.3
[M+Na-2H]-	466.25751	199.3
[M]+	445.28229	216.0
[M]-	445.28339	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.29012

208.9

[M+Na]+

468.27206

213.3

[M-H]-

444.27556

209.0

[M+NH4]+

463.31666

216.9

[M+K]+

484.24600

209.4

[M+H-H2O]+

428.28010

201.4

[M+HCOO]-

490.28104

222.2

[M+CH3COO]-

504.29669

236.3

[M+Na-2H]-

466.25751

199.3

[M]+

445.28229

216.0

[M]-

445.28339

216.0

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

Piericidin b1 n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe