2-hydroxyspirilloxanthin (C42H60O3)

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

InChI

InChI=1S/C42H60O3/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/h13-32,40,43H,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

AVHQKPCIRVFOIC-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-ol

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]+	613.461476	238.6
[M+Na]+	635.443418	251.5
[M-H]-	611.446924	241.4
[M+NH4]+	630.488023	252.3
[M+K]+	651.417358	255.5
[M+H-H2O]+	595.451460	237.5
[M+HCOO]-	657.452401	240.1
[M+CH3COO]-	671.468051	262.7
[M+Na-2H]-	633.428866	230.3
[M]+	612.45365142	239.7
[M]-	612.45474858	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.461476

238.6

[M+Na]+

635.443418

251.5

[M-H]-

611.446924

241.4

[M+NH4]+

630.488023

252.3

[M+K]+

651.417358

255.5

[M+H-H2O]+

595.451460

237.5

[M+HCOO]-

657.452401

240.1

[M+CH3COO]-

671.468051

262.7

[M+Na-2H]-

633.428866

230.3

[M]+

612.45365142

239.7

[M]-

612.45474858

239.7

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

2-hydroxyspirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe