CID 5281792

Rosmarinic acid

Structural Information

Molecular Formula
C18H16O8
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
InChIKey
DOUMFZQKYFQNTF-WUTVXBCWSA-N
Compound name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1722
References

20624
Patents

360.0845 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09178 178.8
[M+Na]+ 383.07372 183.8
[M-H]- 359.07722 179.1
[M+NH4]+ 378.11832 187.4
[M+K]+ 399.04766 180.6
[M+H-H2O]+ 343.08176 171.4
[M+HCOO]- 405.08270 193.2
[M+CH3COO]- 419.09835 204.2
[M+Na-2H]- 381.05917 176.5
[M]+ 360.08395 179.0
[M]- 360.08505 179.0
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.