CID 275507

Nsc122390

Structural Information

Molecular Formula
C22H18O5
SMILES
CC1C2C=CC1C(C2C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O
InChI
InChI=1S/C22H18O5/c1-10-13-6-7-14(10)21(22(25)26)20(13)19-15-4-2-11(23)8-17(15)27-18-9-12(24)3-5-16(18)19/h2-10,13-14,20-21,23H,1H3,(H,25,26)
InChIKey
RKDKSNZPPNIPBB-UHFFFAOYSA-N
Compound name
3-(3-hydroxy-6-oxoxanthen-9-yl)-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

362.11542 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12270 181.9
[M+Na]+ 385.10464 191.7
[M-H]- 361.10814 189.5
[M+NH4]+ 380.14924 199.4
[M+K]+ 401.07858 187.1
[M+H-H2O]+ 345.11268 177.2
[M+HCOO]- 407.11362 197.1
[M+CH3COO]- 421.12927 193.1
[M+Na-2H]- 383.09009 182.1
[M]+ 362.11487 185.7
[M]- 362.11597 185.7
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