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	240.5
[M+Na]+	619.44857	254.3
[M-H]-	595.45207	241.5
[M+NH4]+	614.49317	254.1
[M+K]+	635.42251	257.9
[M+H-H2O]+	579.45661	239.7
[M+HCOO]-	641.45755	245.9
[M+CH3COO]-	655.47320	262.6
[M+Na-2H]-	617.43402	232.4
[M]+	596.45880	242.4
[M]-	596.45990	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.46663

240.5

[M+Na]+

619.44857

254.3

[M-H]-

595.45207

241.5

[M+NH4]+

614.49317

254.1

[M+K]+

635.42251

257.9

[M+H-H2O]+

579.45661

239.7

[M+HCOO]-

641.45755

245.9

[M+CH3COO]-

655.47320

262.6

[M+Na-2H]-

617.43402

232.4

[M]+

596.45880

242.4

[M]-

596.45990

242.4

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