PubChemLite - 5,6:5',8'-diepoxy-5,5',6,8'-tetrahydro-b,b-caroten-3-ol (C40H56O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CCCC2(O1)C)(C)C)/C=C/C=C(\C)/C=C/C34C(CC(CC3(O4)C)O)(C)C

InChI

InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+

InChIKey

RXRDUVZIGPRFRB-YLFACGADSA-N

Compound name

6-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-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]+	585.43028	234.8
[M+Na]+	607.41222	237.9
[M-H]-	583.41572	239.5
[M+NH4]+	602.45682	243.9
[M+K]+	623.38616	233.7
[M+H-H2O]+	567.42026	232.8
[M+HCOO]-	629.42120	234.9
[M+CH3COO]-	643.43685	257.1
[M+Na-2H]-	605.39767	228.4
[M]+	584.42245	237.4
[M]-	584.42355	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

234.8

[M+Na]+

607.41222

237.9

[M-H]-

583.41572

239.5

[M+NH4]+

602.45682

243.9

[M+K]+

623.38616

233.7

[M+H-H2O]+

567.42026

232.8

[M+HCOO]-

629.42120

234.9

[M+CH3COO]-

643.43685

257.1

[M+Na-2H]-

605.39767

228.4

[M]+

584.42245

237.4

[M]-

584.42355

237.4

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

5,6:5',8'-diepoxy-5,5',6,8'-tetrahydro-b,b-caroten-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe