PubChemLite - Actinopyrone a (C25H36O4)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(C(C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(O1)OC)C)C)/C)O

InChI

InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-13,15,19,23,26H,11,14H2,1-8H3/b12-10+,16-13+,17-15+,18-9+

InChIKey

PFVSUJLJFXJPMF-CBXUJFJJSA-N

Compound name

2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-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]+	401.26863	202.0
[M+Na]+	423.25057	210.7
[M+NH4]+	418.29517	204.8
[M+K]+	439.22451	206.1
[M-H]-	399.25407	201.5
[M+Na-2H]-	421.23602	200.7
[M]+	400.26080	202.7
[M]-	400.26190	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

202.0

[M+Na]+

423.25057

210.7

[M+NH4]+

418.29517

204.8

[M+K]+

439.22451

206.1

[M-H]-

399.25407

201.5

[M+Na-2H]-

421.23602

200.7

[M]+

400.26080

202.7

[M]-

400.26190

202.7

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

Actinopyrone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe