Flexixanthin (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1=O)O)(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/CC(C)(C)O)/C)/C

InChI

InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+

InChIKey

LLKMUZAISVDKFO-WYRSRSBYSA-N

Compound name

6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-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]+	583.414576	231.2
[M+Na]+	605.396518	243.5
[M-H]-	581.400024	231.7
[M+NH4]+	600.441123	239.3
[M+K]+	621.370458	243.6
[M+H-H2O]+	565.404560	230.5
[M+HCOO]-	627.405501	240.7
[M+CH3COO]-	641.421151	257.5
[M+Na-2H]-	603.381966	222.0
[M]+	582.40675142	229.1
[M]-	582.40784858	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.414576

231.2

[M+Na]+

605.396518

243.5

[M-H]-

581.400024

231.7

[M+NH4]+

600.441123

239.3

[M+K]+

621.370458

243.6

[M+H-H2O]+

565.404560

230.5

[M+HCOO]-

627.405501

240.7

[M+CH3COO]-

641.421151

257.5

[M+Na-2H]-

603.381966

222.0

[M]+

582.40675142

229.1

[M]-

582.40784858

229.1

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

Flexixanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe