CID 171119587

Ceratozamiaxanthin

Structural Information

Molecular Formula
C40H58O3
SMILES
CC1=C(C(CCC1)(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)(CCCC(C)(C)O)O)/C)/C
InChI
InChI=1S/C40H58O3/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10,43)30-16-29-39(8,9)42/h11-14,17-22,24-27,42-43H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+
InChIKey
VFYITAXALMOBPK-OQFJHEEASA-N
Compound name
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6-dihydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.4386 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.44588 227.0
[M+Na]+ 609.42782 238.2
[M-H]- 585.43132 227.5
[M+NH4]+ 604.47242 235.4
[M+K]+ 625.40176 239.8
[M+H-H2O]+ 569.43586 224.9
[M+HCOO]- 631.43680 235.5
[M+CH3COO]- 645.45245 257.5
[M+Na-2H]- 607.41327 217.8
[M]+ 586.43805 227.1
[M]- 586.43915 227.1
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.