CID 274125

Nsc119913

Structural Information

Molecular Formula
C22H18O7
SMILES
CC1C2C=CC1C(C2C3=C4C=CC(=O)C(=C4OC5=C3C=CC(=C5O)O)O)C(=O)O
InChI
InChI=1S/C22H18O7/c1-8-9-2-3-10(8)17(22(27)28)16(9)15-11-4-6-13(23)18(25)20(11)29-21-12(15)5-7-14(24)19(21)26/h2-10,16-17,23,25-26H,1H3,(H,27,28)
InChIKey
BSAMRWOMXJWVCE-UHFFFAOYSA-N
Compound name
7-methyl-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

394.10526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 187.4
[M+Na]+ 417.09448 197.1
[M-H]- 393.09798 193.0
[M+NH4]+ 412.13908 202.5
[M+K]+ 433.06842 193.3
[M+H-H2O]+ 377.10252 183.7
[M+HCOO]- 439.10346 199.6
[M+CH3COO]- 453.11911 197.6
[M+Na-2H]- 415.07993 186.5
[M]+ 394.10471 191.7
[M]- 394.10581 191.7
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