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]+ 361.09178 176.2
[M+Na]+ 383.07372 185.4
[M-H]- 359.07722 179.4
[M+NH4]+ 378.11832 186.8
[M+K]+ 399.04766 183.0
[M+H-H2O]+ 343.08176 169.4
[M+HCOO]- 405.08270 193.0
[M+CH3COO]- 419.09835 211.7
[M+Na-2H]- 381.05917 173.0
[M]+ 360.08395 180.7
[M]- 360.08505 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.