CID 14408311

4,4'-dihydroxyalloxanthin

Structural Information

Molecular Formula
C40H52O4
SMILES
CC1=C(C(C[C@@H]([C@H]1O)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C([C@@H]([C@H](CC2(C)C)O)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-,38-/m0/s1
InChIKey
RRFDBXIHLUIYPE-MQHCDVGBSA-N
Compound name
(1S,2S)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.38654 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 239.6
[M+Na]+ 619.37576 247.0
[M-H]- 595.37926 239.6
[M+NH4]+ 614.42036 243.7
[M+K]+ 635.34970 234.5
[M+H-H2O]+ 579.38380 228.1
[M+HCOO]- 641.38474 236.2
[M+CH3COO]- 655.40039 256.4
[M+Na-2H]- 617.36121 226.1
[M]+ 596.38599 228.6
[M]- 596.38709 228.6
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.