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

35
Patents

374.10016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10744 185.0
[M+Na]+ 397.08938 194.3
[M+NH4]+ 392.13398 187.4
[M+K]+ 413.06332 192.1
[M-H]- 373.09288 183.6
[M+Na-2H]- 395.07483 187.1
[M]+ 374.09961 185.3
[M]- 374.10071 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe