CID 171120359

Hydroxyclathriaxanthin

Structural Information

Molecular Formula
C40H50O3
SMILES
CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C)CO)C
InChI
InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,25-21+,28-14+,29-15+,30-18+,31-19+
InChIKey
UCKJRRHYEUZHEE-JPKZUVCWSA-N
Compound name
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2-(hydroxymethyl)-3,4-dimethylphenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.376 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38328 242.5
[M+Na]+ 601.36522 244.6
[M-H]- 577.36872 243.9
[M+NH4]+ 596.40982 247.7
[M+K]+ 617.33916 233.1
[M+H-H2O]+ 561.37326 235.7
[M+HCOO]- 623.37420 250.9
[M+CH3COO]- 637.38985 259.6
[M+Na-2H]- 599.35067 227.7
[M]+ 578.37545 241.7
[M]- 578.37655 241.7
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.