PubChemLite - 2-oxospirilloxanthin (C42H58O3)

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

InChI

InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

AUIMFBMJZYMMRO-MRLRKSOKSA-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-tridecaen-3-one

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]+	611.44588	240.2
[M+Na]+	633.42782	254.6
[M-H]-	609.43132	244.2
[M+NH4]+	628.47242	256.6
[M+K]+	649.40176	258.2
[M+H-H2O]+	593.43586	240.3
[M+HCOO]-	655.43680	244.0
[M+CH3COO]-	669.45245	264.1
[M+Na-2H]-	631.41327	233.0
[M]+	610.43805	242.5
[M]-	610.43915	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.44588

240.2

[M+Na]+

633.42782

254.6

[M-H]-

609.43132

244.2

[M+NH4]+

628.47242

256.6

[M+K]+

649.40176

258.2

[M+H-H2O]+

593.43586

240.3

[M+HCOO]-

655.43680

244.0

[M+CH3COO]-

669.45245

264.1

[M+Na-2H]-

631.41327

233.0

[M]+

610.43805

242.5

[M]-

610.43915

242.5

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

2-oxospirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe