CID 157010000

Salvianolic acid k

Structural Information

Molecular Formula
C27H24O13
SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC(C(C3=CC(=C(C=C3)O)O)O)C(=O)O)O)O)O
InChI
InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+
InChIKey
AZOCLKLJIKZOLF-FPYGCLRLSA-N
Compound name
2-[4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

556.1217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.12898 221.6
[M+Na]+ 579.11092 227.0
[M+NH4]+ 574.15552 219.0
[M+K]+ 595.08486 229.7
[M-H]- 555.11442 218.0
[M+Na-2H]- 577.09637 220.4
[M]+ 556.12115 220.3
[M]- 556.12225 220.3
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

No patent data available for this compound.