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	236.5
[M+Na]+	633.42782	243.1
[M+NH4]+	628.47242	241.9
[M+K]+	649.40176	240.7
[M-H]-	609.43132	234.4
[M+Na-2H]-	631.41327	241.5
[M]+	610.43805	237.6
[M]-	610.43915	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.44588

236.5

[M+Na]+

633.42782

243.1

[M+NH4]+

628.47242

241.9

[M+K]+

649.40176

240.7

[M-H]-

609.43132

234.4

[M+Na-2H]-

631.41327

241.5

[M]+

610.43805

237.6

[M]-

610.43915

237.6

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