PubChemLite - Apo-10'-violaxanthal (C27H36O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C)/C=C\C=O)/C=C/C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C

InChI

InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-

InChIKey

QZOYIQGWDBXSHB-AFMCRXATSA-N

Compound name

(2Z,4Z,6E,8E,10E,12Z,14E)-15-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

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]+	409.27373	200.9
[M+Na]+	431.25567	209.4
[M+NH4]+	426.30027	209.0
[M+K]+	447.22961	199.1
[M-H]-	407.25917	207.3
[M+Na-2H]-	429.24112	205.2
[M]+	408.26590	205.1
[M]-	408.26700	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.27373

200.9

[M+Na]+

431.25567

209.4

[M+NH4]+

426.30027

209.0

[M+K]+

447.22961

199.1

[M-H]-

407.25917

207.3

[M+Na-2H]-

429.24112

205.2

[M]+

408.26590

205.1

[M]-

408.26700

205.1

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

Apo-10'-violaxanthal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe