PubChemLite - 5,5',6,6'-tetrahydro-b,b-carotene-3,3',5,5',6,6'-hexol (C40H60O6)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1(C(CC(CC1(C)O)O)(C)C)O)/C=C/C=C(\C)/C=C/C2(C(CC(CC2(C)O)O)(C)C)O

InChI

InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+

InChIKey

QOXCNWZDKKXAOL-GJFRSXNUSA-N

Compound name

2,6,6-trimethyl-1-[(1E,3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2,4-triol

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]+	637.44624	237.7
[M+Na]+	659.42818	238.7
[M-H]-	635.43168	233.0
[M+NH4]+	654.47278	247.6
[M+K]+	675.40212	231.7
[M+H-H2O]+	619.43622	239.7
[M+HCOO]-	681.43716	235.2
[M+CH3COO]-	695.45281	256.5
[M+Na-2H]-	657.41363	229.7
[M]+	636.43841	233.1
[M]-	636.43951	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.44624

237.7

[M+Na]+

659.42818

238.7

[M-H]-

635.43168

233.0

[M+NH4]+

654.47278

247.6

[M+K]+

675.40212

231.7

[M+H-H2O]+

619.43622

239.7

[M+HCOO]-

681.43716

235.2

[M+CH3COO]-

695.45281

256.5

[M+Na-2H]-

657.41363

229.7

[M]+

636.43841

233.1

[M]-

636.43951

233.1

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

5,5',6,6'-tetrahydro-b,b-carotene-3,3',5,5',6,6'-hexol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe