PubChemLite - 2,2'-diketospirilloxanthin (C42H56O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H56O4/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/h13-32H,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

MNKGOUOMGDXWPK-YDDLGYPNSA-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-3,30-dione

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]+	625.42513	237.1
[M+Na]+	647.40707	243.7
[M+NH4]+	642.45167	243.8
[M+K]+	663.38101	241.7
[M-H]-	623.41057	237.3
[M+Na-2H]-	645.39252	242.8
[M]+	624.41730	239.0
[M]-	624.41840	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.42513

237.1

[M+Na]+

647.40707

243.7

[M+NH4]+

642.45167

243.8

[M+K]+

663.38101

241.7

[M-H]-

623.41057

237.3

[M+Na-2H]-

645.39252

242.8

[M]+

624.41730

239.0

[M]-

624.41840

239.0

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

2,2'-diketospirilloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe