CID 11765414

Salvianolic acid l

Structural Information

Molecular Formula
C36H30O16
SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C(=CC3=C2C(=C(C=C3)O)O)C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O
InChI
InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)
InChIKey
CLZDRNKNWXDFQT-UHFFFAOYSA-N
Compound name
2-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

89
Patents

718.1534 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.16068 245.5
[M+Na]+ 741.14262 252.0
[M-H]- 717.14612 248.9
[M+NH4]+ 736.18722 249.4
[M+K]+ 757.11656 241.1
[M+H-H2O]+ 701.15066 227.9
[M+HCOO]- 763.15160 251.0
[M+CH3COO]- 777.16725 254.6
[M+Na-2H]- 739.12807 269.4
[M]+ 718.15285 271.4
[M]- 718.15395 271.4
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