PubChemLite - 5,8-epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol (C27H38O3)

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/CO

InChI

InChI=1S/C27H38O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-15,17,23-24,28-29H,16,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15-

InChIKey

OOJOUQLXWXASLN-TVICGMDOSA-N

Compound name

2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

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]+	411.28938	206.3
[M+Na]+	433.27132	209.5
[M-H]-	409.27482	206.6
[M+NH4]+	428.31592	221.4
[M+K]+	449.24526	202.5
[M+H-H2O]+	393.27936	202.5
[M+HCOO]-	455.28030	215.8
[M+CH3COO]-	469.29595	221.7
[M+Na-2H]-	431.25677	200.4
[M]+	410.28155	204.3
[M]-	410.28265	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

206.3

[M+Na]+

433.27132

209.5

[M-H]-

409.27482

206.6

[M+NH4]+

428.31592

221.4

[M+K]+

449.24526

202.5

[M+H-H2O]+

393.27936

202.5

[M+HCOO]-

455.28030

215.8

[M+CH3COO]-

469.29595

221.7

[M+Na-2H]-

431.25677

200.4

[M]+

410.28155

204.3

[M]-

410.28265

204.3

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-10'-apo-b,y-carotene-3,10'-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe