CID 163154908

Proatranorin iii

Structural Information

Molecular Formula
C18H16O8
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C=O)O
InChI
InChI=1S/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)
InChIKey
OSOPPDZKOZTJJK-UHFFFAOYSA-N
Compound name
4-(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0845 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.091776 176.2
[M+Na]+ 383.073718 185.4
[M-H]- 359.077224 179.4
[M+NH4]+ 378.118323 186.8
[M+K]+ 399.047658 183.0
[M+H-H2O]+ 343.081760 169.4
[M+HCOO]- 405.082701 193.0
[M+CH3COO]- 419.098351 211.7
[M+Na-2H]- 381.059166 173.0
[M]+ 360.08395142 180.7
[M]- 360.08504858 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.