PubChemLite - Salvianolic acid c (C26H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O

InChI

InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1

InChIKey

GCJWPRRNLSHTRY-VURDRKPISA-N

Compound name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	493.11293	211.1
[M+Na]+	515.09487	216.5
[M-H]-	491.09837	216.2
[M+NH4]+	510.13947	214.9
[M+K]+	531.06881	214.6
[M+H-H2O]+	475.10291	203.0
[M+HCOO]-	537.10385	223.3
[M+CH3COO]-	551.11950	230.0
[M+Na-2H]-	513.08032	207.9
[M]+	492.10510	215.5
[M]-	492.10620	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.11293

211.1

[M+Na]+

515.09487

216.5

[M-H]-

491.09837

216.2

[M+NH4]+

510.13947

214.9

[M+K]+

531.06881

214.6

[M+H-H2O]+

475.10291

203.0

[M+HCOO]-

537.10385

223.3

[M+CH3COO]-

551.11950

230.0

[M+Na-2H]-

513.08032

207.9

[M]+

492.10510

215.5

[M]-

492.10620

215.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Salvianolic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe