PubChemLite - Spirilloxanthin (C42H60O2)

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\CC(OC)(C)C)/C)/C)/C)\C)\C)/C=C/CC(OC)(C)C

InChI

InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

InChIKey

VAZQBTJCYODOSV-HZUCFJANSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

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]+	597.46663	235.9
[M+Na]+	619.44857	242.4
[M+NH4]+	614.49317	239.9
[M+K]+	635.42251	239.6
[M-H]-	595.45207	231.5
[M+Na-2H]-	617.43402	240.2
[M]+	596.45880	236.1
[M]-	596.45990	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.46663

235.9

[M+Na]+

619.44857

242.4

[M+NH4]+

614.49317

239.9

[M+K]+

635.42251

239.6

[M-H]-

595.45207

231.5

[M+Na-2H]-

617.43402

240.2

[M]+

596.45880

236.1

[M]-

596.45990

236.1

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

Spirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe