(3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al (C25H34O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C

InChI

InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1

InChIKey

CAXVJDRXJFKYQP-LKODNMENSA-N

Compound name

(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

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]+	383.258076	192.2
[M+Na]+	405.240018	198.2
[M-H]-	381.243524	195.2
[M+NH4]+	400.284623	204.5
[M+K]+	421.213958	193.8
[M+H-H2O]+	365.248060	189.4
[M+HCOO]-	427.249001	202.5
[M+CH3COO]-	441.264651	219.9
[M+Na-2H]-	403.225466	191.4
[M]+	382.25025142	195.9
[M]-	382.25134858	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.258076

192.2

[M+Na]+

405.240018

198.2

[M-H]-

381.243524

195.2

[M+NH4]+

400.284623

204.5

[M+K]+

421.213958

193.8

[M+H-H2O]+

365.248060

189.4

[M+HCOO]-

427.249001

202.5

[M+CH3COO]-

441.264651

219.9

[M+Na-2H]-

403.225466

191.4

[M]+

382.25025142

195.9

[M]-

382.25134858

195.9

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

(3s,5r,6s)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe