PubChemLite - Flavuxanthin (C50H72O2)

Structural Information

Molecular Formula

SMILES

CC(=C)C(C/C=C(/CO)\C)CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC(C(=C)C)C/C=C(/CO)\C)\C)\C)\C)/C)/C)/C

InChI

InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+

InChIKey

AYPYRCXQBMEHMB-YHYHROLUSA-N

Compound name

(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,34E)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-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]+	705.56048	253.8
[M+Na]+	727.54242	268.7
[M-H]-	703.54592	256.1
[M+NH4]+	722.58702	269.7
[M+K]+	743.51636	275.4
[M+H-H2O]+	687.55046	256.9
[M+HCOO]-	749.55140	238.9
[M+CH3COO]-	763.56705	282.4
[M+Na-2H]-	725.52787	246.0
[M]+	704.55265	251.0
[M]-	704.55375	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.56048

253.8

[M+Na]+

727.54242

268.7

[M-H]-

703.54592

256.1

[M+NH4]+

722.58702

269.7

[M+K]+

743.51636

275.4

[M+H-H2O]+

687.55046

256.9

[M+HCOO]-

749.55140

238.9

[M+CH3COO]-

763.56705

282.4

[M+Na-2H]-

725.52787

246.0

[M]+

704.55265

251.0

[M]-

704.55375

251.0

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

Flavuxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe