CID 5281629

6-deoxyjacareubin

Structural Information

Molecular Formula
C18H14O5
SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C
InChI
InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
InChIKey
NHNIESSJWQBRJW-UHFFFAOYSA-N
Compound name
5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

310.08414 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 167.6
[M+Na]+ 333.07336 180.9
[M-H]- 309.07686 174.6
[M+NH4]+ 328.11796 184.3
[M+K]+ 349.04730 178.5
[M+H-H2O]+ 293.08140 160.1
[M+HCOO]- 355.08234 184.3
[M+CH3COO]- 369.09799 180.6
[M+Na-2H]- 331.05881 177.6
[M]+ 310.08359 173.8
[M]- 310.08469 173.8
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.