CID 131751481

Rosmarinic acid 3'-glucoside

Structural Information

Molecular Formula
C24H26O13
SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI
InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3-
InChIKey
DSMWJDJWYGMEBO-UTCJRWHESA-N
Compound name
3-(3,4-dihydroxyphenyl)-2-[(Z)-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1373 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14458 216.6
[M+Na]+ 545.12652 221.9
[M+NH4]+ 540.17112 214.7
[M+K]+ 561.10046 224.1
[M-H]- 521.13002 214.6
[M+Na-2H]- 543.11197 213.4
[M]+ 522.13675 215.8
[M]- 522.13785 215.8
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.