CID 23428245

Okadaxanthin

Structural Information

Molecular Formula
C50H72O2
SMILES
CC1=CC[C@@H](C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C([C@H](CC=C2C)C/C(=C/CO)/C)(C)C)\C)\C)/C)/C)(C)C)C/C(=C/CO)/C
InChI
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)23-29-47-43(7)25-27-45(49(47,9)10)35-41(5)31-33-51)17-13-14-18-38(2)20-16-22-40(4)24-30-48-44(8)26-28-46(50(48,11)12)36-42(6)32-34-52/h13-26,29-32,45-48,51-52H,27-28,33-36H2,1-12H3/b14-13+,19-15+,20-16+,29-23+,30-24+,37-17+,38-18+,39-21+,40-22+,41-31+,42-32+/t45-,46-,47-,48-/m1/s1
InChIKey
BHONBYIDLOVJEW-GRNUDOEXSA-N
Compound name
(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.5532 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.56048 272.0
[M+Na]+ 727.54242 271.3
[M-H]- 703.54592 255.7
[M+NH4]+ 722.58702 266.2
[M+K]+ 743.51636 255.8
[M+H-H2O]+ 687.55046 266.4
[M+HCOO]- 749.55140 265.6
[M+CH3COO]- 763.56705 284.1
[M+Na-2H]- 725.52787 251.4
[M]+ 704.55265 254.5
[M]- 704.55375 254.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.