PubChemLite - Piericidin b (C26H39NO4)

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)OC

InChI

InChI=1S/C26H39NO4/c1-10-19(4)24(29-7)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(28)25(30-8)26(27-22)31-9/h10-11,13-14,16,20,24H,12,15H2,1-9H3,(H,27,28)/b13-11+,17-14+,18-16+,19-10+/t20-,24+/m1/s1

InChIKey

PTKGTYKMTXCJOK-DDSKRPRESA-N

Compound name

2,3-dimethoxy-6-[(2E,5E,7E,9R,10R,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5-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]+	430.29518	207.6
[M+Na]+	452.27712	211.3
[M-H]-	428.28062	207.3
[M+NH4]+	447.32172	216.1
[M+K]+	468.25106	206.5
[M+H-H2O]+	412.28516	199.9
[M+HCOO]-	474.28610	220.7
[M+CH3COO]-	488.30175	232.8
[M+Na-2H]-	450.26257	198.3
[M]+	429.28735	212.9
[M]-	429.28845	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.29518

207.6

[M+Na]+

452.27712

211.3

[M-H]-

428.28062

207.3

[M+NH4]+

447.32172

216.1

[M+K]+

468.25106

206.5

[M+H-H2O]+

412.28516

199.9

[M+HCOO]-

474.28610

220.7

[M+CH3COO]-

488.30175

232.8

[M+Na-2H]-

450.26257

198.3

[M]+

429.28735

212.9

[M]-

429.28845

212.9

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

Piericidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe