CID 23725

Psoromic acid

Structural Information

Molecular Formula
C18H14O8
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
InChI
InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
InChIKey
FUCWJKJZOHOLEO-UHFFFAOYSA-N
Compound name
10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

75
Patents

358.06888 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 174.2
[M+Na]+ 381.05810 183.6
[M-H]- 357.06160 181.3
[M+NH4]+ 376.10270 185.3
[M+K]+ 397.03204 189.0
[M+H-H2O]+ 341.06614 169.3
[M+HCOO]- 403.06708 189.6
[M+CH3COO]- 417.08273 216.1
[M+Na-2H]- 379.04355 177.6
[M]+ 358.06833 179.8
[M]- 358.06943 179.8
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