PubChemLite - 3,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C/C=C(/C)\C=C\C=C(\C)/C=C/C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CC(CC3(O4)C)O)(C)C

InChI

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

InChIKey

WBXYNQBROQPCES-CIGGGVHVSA-N

Compound name

6-[(1E,3E,5E,7E,9Z,11Z,13E,15Z,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-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	234.3
[M+Na]+	623.40707	238.4
[M-H]-	599.41057	236.6
[M+NH4]+	618.45167	246.1
[M+K]+	639.38101	232.8
[M+H-H2O]+	583.41511	236.4
[M+HCOO]-	645.41605	232.9
[M+CH3COO]-	659.43170	256.0
[M+Na-2H]-	621.39252	229.1
[M]+	600.41730	239.3
[M]-	600.41840	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

234.3

[M+Na]+

623.40707

238.4

[M-H]-

599.41057

236.6

[M+NH4]+

618.45167

246.1

[M+K]+

639.38101

232.8

[M+H-H2O]+

583.41511

236.4

[M+HCOO]-

645.41605

232.9

[M+CH3COO]-

659.43170

256.0

[M+Na-2H]-

621.39252

229.1

[M]+

600.41730

239.3

[M]-

600.41840

239.3

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

3,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe