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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.107436	178.7
[M+Na]+	385.089378	187.0
[M-H]-	361.092884	180.4
[M+NH4]+	380.133983	188.5
[M+K]+	401.063318	184.5
[M+H-H2O]+	345.097420	171.9
[M+HCOO]-	407.098361	193.7
[M+CH3COO]-	421.114011	210.4
[M+Na-2H]-	383.074826	174.9
[M]+	362.09961142	182.0
[M]-	362.10070858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.