CID 131753181

3-o-methylrosmarinic acid

Structural Information

Molecular Formula

C₁₉H₁₈O₈

SMILES

COC1=C(C=CC(=C1)CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+

InChIKey

NFSDQICEPLDULQ-QPJJXVBHSA-N

Compound name

2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 374.10016 Da
Monoisotopic Mass: 2.7
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	182.7
[M+Na]+	397.089378	187.8
[M-H]-	373.092884	184.3
[M+NH4]+	392.133983	191.5
[M+K]+	413.063318	185.2
[M+H-H2O]+	357.097420	174.9
[M+HCOO]-	419.098361	198.3
[M+CH3COO]-	433.114011	209.1
[M+Na-2H]-	395.074826	180.5
[M]+	374.09961142	185.1
[M]-	374.10070858	185.1

Literature stripe

literature stripe

Patent stripe

patents stripe