CID 171120417

Kuesteriaxanthin

Structural Information

Molecular Formula
C40H58O4
SMILES
CC1=C(C(CC(C1)O)(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)(C(CCC(C)C)O)O)/C)/C
InChI
InChI=1S/C40H58O4/c1-29(2)21-25-37(42)40(10,44)38(43)26-23-33(6)20-14-18-31(4)16-12-11-15-30(3)17-13-19-32(5)22-24-36-34(7)27-35(41)28-39(36,8)9/h11-20,22-24,26,29,35,37,41-42,44H,21,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,26-23+,30-15+,31-16+,32-19+,33-20+
InChIKey
RUDJDQLXINCWKV-UMKRUOSBSA-N
Compound name
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-5,6-dihydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-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

602.43353 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.44081 230.7
[M+Na]+ 625.42275 241.3
[M-H]- 601.42625 232.1
[M+NH4]+ 620.46735 239.3
[M+K]+ 641.39669 243.0
[M+H-H2O]+ 585.43079 230.2
[M+HCOO]- 647.43173 232.0
[M+CH3COO]- 661.44738 260.2
[M+Na-2H]- 623.40820 221.1
[M]+ 602.43298 228.2
[M]- 602.43408 228.2
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.