CID 91820101

2,2'-dihydroxyadonixanthin

Structural Information

Molecular Formula
C40H54O5
SMILES
CC1=C(C([C@H](C(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/C2=C(C(=O)C([C@@H](C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34?,36?,37-,38-/m0/s1
InChIKey
XJWXMPXLYUAWJI-YMLYSDQZSA-N
Compound name
(5R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

614.3971 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.40438 253.4
[M+Na]+ 637.38632 254.5
[M+NH4]+ 632.43092 248.3
[M+K]+ 653.36026 251.0
[M-H]- 613.38982 248.3
[M+Na-2H]- 635.37177 250.3
[M]+ 614.39655 250.8
[M]- 614.39765 250.8
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.