CID 163155274

Proatranorin ii

Structural Information

Molecular Formula
C18H18O8
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)CO)O
InChI
InChI=1S/C18H18O8/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/h4-5,19-22H,6H2,1-3H3,(H,23,24)
InChIKey
OWDMCBYTWXMTNI-UHFFFAOYSA-N
Compound name
4-[2,4-dihydroxy-3-(hydroxymethyl)-6-methylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.10016 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10744 178.7
[M+Na]+ 385.08938 187.0
[M-H]- 361.09288 180.4
[M+NH4]+ 380.13398 188.5
[M+K]+ 401.06332 184.5
[M+H-H2O]+ 345.09742 171.9
[M+HCOO]- 407.09836 193.7
[M+CH3COO]- 421.11401 210.4
[M+Na-2H]- 383.07483 174.9
[M]+ 362.09961 182.0
[M]- 362.10071 182.0
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.