CID 22232

5950-69-6

Structural Information

Molecular Formula
C18H14O8
SMILES
C1=CC=C2C(=C1)C(=O)C(C2(O)O)(C3(C(=O)C4=CC=CC=C4C3(O)O)O)O
InChI
InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H
InChIKey
QHVADKNWNMILPQ-UHFFFAOYSA-N
Compound name
2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

8
Patents

358.06888 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 176.8
[M+Na]+ 381.05810 188.8
[M-H]- 357.06160 180.0
[M+NH4]+ 376.10270 199.2
[M+K]+ 397.03204 183.3
[M+H-H2O]+ 341.06614 175.0
[M+HCOO]- 403.06708 190.3
[M+CH3COO]- 417.08273 200.0
[M+Na-2H]- 379.04355 182.6
[M]+ 358.06833 178.5
[M]- 358.06943 178.5
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