CID 6451084

Salvianolic acid b

Structural Information

Molecular Formula
C36H30O16
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
InChI
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
InChIKey
SNKFFCBZYFGCQN-VWUOOIFGSA-N
Compound name
(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

839
References

2764
Patents

718.1534 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.16068 250.2
[M+Na]+ 741.14262 255.7
[M-H]- 717.14612 254.3
[M+NH4]+ 736.18722 254.1
[M+K]+ 757.11656 249.8
[M+H-H2O]+ 701.15066 234.1
[M+HCOO]- 763.15160 255.5
[M+CH3COO]- 777.16725 259.0
[M+Na-2H]- 739.12807 270.7
[M]+ 718.15285 274.6
[M]- 718.15395 274.6
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.