CID 5464641

6-deoxyisojacareubin

Structural Information

Molecular Formula
C18H14O5
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
InChI
InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3
InChIKey
XWRLBJDPJRDNKF-UHFFFAOYSA-N
Compound name
6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
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

literature stripe

Patent stripe

patents stripe