PubChemLite - 5,8:5',8'-diepoxy-5,5',8,8'-tetrahydro-b,b-carotene-3,3'-diol (C40H56O4)

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)\C3C=C4C(CC(CC4(O3)C)O)(C)C

InChI

InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11-,17-13-,18-14+,27-15+,28-16+,29-19-,30-20-

InChIKey

YLUSVJDFTAATNS-CDQXKQFZSA-N

Compound name

2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-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]+	601.42513	249.0
[M+Na]+	623.40707	250.9
[M-H]-	599.41057	252.6
[M+NH4]+	618.45167	261.5
[M+K]+	639.38101	243.5
[M+H-H2O]+	583.41511	246.6
[M+HCOO]-	645.41605	249.7
[M+CH3COO]-	659.43170	259.6
[M+Na-2H]-	621.39252	238.0
[M]+	600.41730	247.0
[M]-	600.41840	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

249.0

[M+Na]+

623.40707

250.9

[M-H]-

599.41057

252.6

[M+NH4]+

618.45167

261.5

[M+K]+

639.38101

243.5

[M+H-H2O]+

583.41511

246.6

[M+HCOO]-

645.41605

249.7

[M+CH3COO]-

659.43170

259.6

[M+Na-2H]-

621.39252

238.0

[M]+

600.41730

247.0

[M]-

600.41840

247.0

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

5,8:5',8'-diepoxy-5,5',8,8'-tetrahydro-b,b-carotene-3,3'-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe