CID 68066

Atranorin

Structural Information

Molecular Formula

C₁₉H₁₈O₈

SMILES

CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O

InChI

InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3

InChIKey

YLOYKYXNDHOHHT-UHFFFAOYSA-N

Compound name

(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 108
References: 201
Patents: 374.10016 Da
Monoisotopic Mass: 4.3
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]+	375.107436	180.0
[M+Na]+	397.089378	189.3
[M-H]-	373.092884	184.5
[M+NH4]+	392.133983	190.8
[M+K]+	413.063318	187.5
[M+H-H2O]+	357.097420	172.9
[M+HCOO]-	419.098361	198.0
[M+CH3COO]-	433.114011	216.0
[M+Na-2H]-	395.074826	176.9
[M]+	374.09961142	186.6
[M]-	374.10070858	186.6

Literature stripe

literature stripe

Patent stripe

patents stripe