CID 5489486

Protocetraric acid

Structural Information

Molecular Formula
C18H14O9
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O
InChI
InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)
InChIKey
VOXMONAUSQZPTP-UHFFFAOYSA-N
Compound name
10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

39
Patents

374.06378 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07106 179.0
[M+Na]+ 397.05300 187.9
[M-H]- 373.05650 183.8
[M+NH4]+ 392.09760 188.2
[M+K]+ 413.02694 193.3
[M+H-H2O]+ 357.06104 174.1
[M+HCOO]- 419.06198 191.4
[M+CH3COO]- 433.07763 216.3
[M+Na-2H]- 395.03845 180.9
[M]+ 374.06323 183.0
[M]- 374.06433 183.0
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