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
3
Annotation Hits

1
References

1
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 242.8
[M+Na]+ 637.38632 244.6
[M-H]- 613.38982 241.5
[M+NH4]+ 632.43092 239.4
[M+K]+ 653.36026 234.8
[M+H-H2O]+ 597.39436 239.1
[M+HCOO]- 659.39530 248.3
[M+CH3COO]- 673.41095 263.2
[M+Na-2H]- 635.37177 227.3
[M]+ 614.39655 240.0
[M]- 614.39765 240.0
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.