CID 6479915

Methyl rosmarinate

Structural Information

Molecular Formula
C19H18O8
SMILES
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
InChIKey
XHALVRQBZGZHFE-BBOMDTFKSA-N
Compound name
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

14
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 183.0
[M+Na]+ 397.08938 188.2
[M-H]- 373.09288 184.6
[M+NH4]+ 392.13398 191.9
[M+K]+ 413.06332 185.6
[M+H-H2O]+ 357.09742 175.3
[M+HCOO]- 419.09836 198.7
[M+CH3COO]- 433.11401 208.5
[M+Na-2H]- 395.07483 180.8
[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