Actinopyrone b (C24H34O4)

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)O

InChI

InChI=1S/C24H34O4/c1-8-18(4)24(26)19(5)14-17(3)11-9-10-16(2)12-13-22-20(6)21(25)15-23(27-7)28-22/h8-9,11-12,14-15,19,24,26H,10,13H2,1-7H3/b11-9+,16-12+,17-14+,18-8+

InChIKey

VKAOERDMNZUNBK-AUTRRBDOSA-N

Compound name

2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-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]+	387.252976	197.7
[M+Na]+	409.234918	201.6
[M-H]-	385.238424	199.6
[M+NH4]+	404.279523	207.8
[M+K]+	425.208858	198.0
[M+H-H2O]+	369.242960	190.8
[M+HCOO]-	431.243901	211.9
[M+CH3COO]-	445.259551	223.4
[M+Na-2H]-	407.220366	190.7
[M]+	386.24515142	201.9
[M]-	386.24624858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.252976

197.7

[M+Na]+

409.234918

201.6

[M-H]-

385.238424

199.6

[M+NH4]+

404.279523

207.8

[M+K]+

425.208858

198.0

[M+H-H2O]+

369.242960

190.8

[M+HCOO]-

431.243901

211.9

[M+CH3COO]-

445.259551

223.4

[M+Na-2H]-

407.220366

190.7

[M]+

386.24515142

201.9

[M]-

386.24624858

201.9

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

Actinopyrone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe