PubChemLite - Di-o-demethylspirilloxanthin (C40H56O2)

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

InChI

InChI=1S/C40H56O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-30,41-42H,31-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,30-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

IQIARCSIQXDGQJ-BYFNTCMGSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-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]+	569.43532	228.0
[M+Na]+	591.41726	240.1
[M-H]-	567.42076	228.9
[M+NH4]+	586.46186	237.1
[M+K]+	607.39120	243.0
[M+H-H2O]+	551.42530	225.1
[M+HCOO]-	613.42624	230.9
[M+CH3COO]-	627.44189	252.4
[M+Na-2H]-	589.40271	219.6
[M]+	568.42749	227.3
[M]-	568.42859	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

228.0

[M+Na]+

591.41726

240.1

[M-H]-

567.42076

228.9

[M+NH4]+

586.46186

237.1

[M+K]+

607.39120

243.0

[M+H-H2O]+

551.42530

225.1

[M+HCOO]-

613.42624

230.9

[M+CH3COO]-

627.44189

252.4

[M+Na-2H]-

589.40271

219.6

[M]+

568.42749

227.3

[M]-

568.42859

227.3

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

Di-o-demethylspirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe