PubChemLite - .psi.,.psi.-carotene-16,16'-diol (C40H56O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C/C=C/C(=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)\CC/C=C(\C)/CO)/C)\C)/CC/C=C(\C)/CO

InChI

InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9-,19-11-,20-12+,23-13-,24-14+,33-17-,34-18+,35-21-,36-22-,37-25+,38-26+,39-29+,40-30+

InChIKey

JEVVKJMRZMXFBT-BONGSULASA-N

Compound name

(2E,6E,8Z,10Z,12Z,14Z,16Z,18E,20E,22Z,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol

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]+	569.43532	234.1
[M+Na]+	591.41726	247.7
[M-H]-	567.42076	232.9
[M+NH4]+	586.46186	243.3
[M+K]+	607.39120	248.9
[M+H-H2O]+	551.42530	235.8
[M+HCOO]-	613.42624	230.6
[M+CH3COO]-	627.44189	253.9
[M+Na-2H]-	589.40271	225.9
[M]+	568.42749	230.5
[M]-	568.42859	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

234.1

[M+Na]+

591.41726

247.7

[M-H]-

567.42076

232.9

[M+NH4]+

586.46186

243.3

[M+K]+

607.39120

248.9

[M+H-H2O]+

551.42530

235.8

[M+HCOO]-

613.42624

230.6

[M+CH3COO]-

627.44189

253.9

[M+Na-2H]-

589.40271

225.9

[M]+

568.42749

230.5

[M]-

568.42859

230.5

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

.psi.,.psi.-carotene-16,16'-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe