PubChemLite - 5,8-epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal (C30H40O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C/C=C(/C)\C=O

InChI

InChI=1S/C30H40O3/c1-22(14-10-16-24(3)21-31)12-8-9-13-23(2)15-11-17-25(4)27-18-28-29(5,6)19-26(32)20-30(28,7)33-27/h8-18,21,26-27,32H,19-20H2,1-7H3/b9-8+,14-10+,15-11+,22-12+,23-13+,24-16-,25-17-

InChIKey

DFTUPAXJLNIGJB-UUVOACAKSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-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]+	449.30504	214.7
[M+Na]+	471.28698	217.5
[M-H]-	447.29048	215.9
[M+NH4]+	466.33158	228.8
[M+K]+	487.26092	210.0
[M+H-H2O]+	431.29502	210.7
[M+HCOO]-	493.29596	224.1
[M+CH3COO]-	507.31161	231.6
[M+Na-2H]-	469.27243	206.9
[M]+	448.29721	213.5
[M]-	448.29831	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.30504

214.7

[M+Na]+

471.28698

217.5

[M-H]-

447.29048

215.9

[M+NH4]+

466.33158

228.8

[M+K]+

487.26092

210.0

[M+H-H2O]+

431.29502

210.7

[M+HCOO]-

493.29596

224.1

[M+CH3COO]-

507.31161

231.6

[M+Na-2H]-

469.27243

206.9

[M]+

448.29721

213.5

[M]-

448.29831

213.5

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

5,8-epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe