CID 14887576

Gelliodesxanthin

Structural Information

Molecular Formula
C37H46O3
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/C=O)/C)/C
InChI
InChI=1S/C37H46O3/c1-28(17-11-19-30(3)20-12-21-31(4)23-14-26-38)15-9-10-16-29(2)18-13-22-32(5)24-25-34-33(6)36(40)35(39)27-37(34,7)8/h9-26,35,39H,27H2,1-8H3/b10-9+,17-11+,18-13+,20-12+,23-14+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+
InChIKey
VFPVMIPMYVASLR-TUCGVVRASA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-23-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-4,8,12,17,21-pentamethyltricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.34467 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.35195 230.3
[M+Na]+ 561.33389 240.9
[M-H]- 537.33739 226.5
[M+NH4]+ 556.37849 235.7
[M+K]+ 577.30783 219.8
[M+H-H2O]+ 521.34193 224.9
[M+HCOO]- 583.34287 238.5
[M+CH3COO]- 597.35852 250.3
[M+Na-2H]- 559.31934 216.3
[M]+ 538.34412 224.0
[M]- 538.34522 224.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.