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]+ 615.404376 242.8
[M+Na]+ 637.386318 244.6
[M-H]- 613.389824 241.5
[M+NH4]+ 632.430923 239.4
[M+K]+ 653.360258 234.8
[M+H-H2O]+ 597.394360 239.1
[M+HCOO]- 659.395301 248.3
[M+CH3COO]- 673.410951 263.2
[M+Na-2H]- 635.371766 227.3
[M]+ 614.39655142 240.0
[M]- 614.39764858 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.