CID 6443740

Alloxanthin

Structural Information

Molecular Formula
C40H52O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChIKey
DVICWXUADSCSLL-DDEWRDOISA-N
Compound name
(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-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-en-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

738
Patents

564.3967 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.403976 235.3
[M+Na]+ 587.385918 242.7
[M-H]- 563.389424 236.5
[M+NH4]+ 582.430523 240.9
[M+K]+ 603.359858 228.7
[M+H-H2O]+ 547.393960 222.6
[M+HCOO]- 609.394901 233.6
[M+CH3COO]- 623.410551 254.5
[M+Na-2H]- 585.371366 222.6
[M]+ 564.39615142 224.0
[M]- 564.39724858 224.0
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.