PubChemLite - 2,2-dihydroxyspirilloxanthin (C42H60O4)

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

InChI

InChI=1S/C42H60O4/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-32-40(7,8)45-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-33-42(43,44)41(9,10)46-12/h13-31,33,43-44H,32H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,33-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

XUYXCIAFJRLHMN-GWSMOWMWSA-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-3,3-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]+	629.45644	235.2
[M+Na]+	651.43838	245.7
[M-H]-	627.44188	239.2
[M+NH4]+	646.48298	247.2
[M+K]+	667.41232	250.6
[M+H-H2O]+	611.44642	230.8
[M+HCOO]-	673.44736	238.2
[M+CH3COO]-	687.46301	261.7
[M+Na-2H]-	649.42383	225.8
[M]+	628.44861	236.8
[M]-	628.44971	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.45644

235.2

[M+Na]+

651.43838

245.7

[M-H]-

627.44188

239.2

[M+NH4]+

646.48298

247.2

[M+K]+

667.41232

250.6

[M+H-H2O]+

611.44642

230.8

[M+HCOO]-

673.44736

238.2

[M+CH3COO]-

687.46301

261.7

[M+Na-2H]-

649.42383

225.8

[M]+

628.44861

236.8

[M]-

628.44971

236.8

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

2,2-dihydroxyspirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe