PubChemLite - 2'-hydroxy-2-oxospirilloxanthin (C42H58O4)

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

InChI

InChI=1S/C42H58O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32,39,43H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

UMEYQXNKNUVLNE-YDDLGYPNSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-hydroxy-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]+	627.44081	238.6
[M+Na]+	649.42275	251.9
[M-H]-	625.42625	244.2
[M+NH4]+	644.46735	255.0
[M+K]+	665.39669	256.1
[M+H-H2O]+	609.43079	238.3
[M+HCOO]-	671.43173	238.4
[M+CH3COO]-	685.44738	264.4
[M+Na-2H]-	647.40820	231.1
[M]+	626.43298	240.1
[M]-	626.43408	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.44081

238.6

[M+Na]+

649.42275

251.9

[M-H]-

625.42625

244.2

[M+NH4]+

644.46735

255.0

[M+K]+

665.39669

256.1

[M+H-H2O]+

609.43079

238.3

[M+HCOO]-

671.43173

238.4

[M+CH3COO]-

685.44738

264.4

[M+Na-2H]-

647.40820

231.1

[M]+

626.43298

240.1

[M]-

626.43408

240.1

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

2'-hydroxy-2-oxospirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe