PubChemLite - Salvianolic acid k (C27H24O13)

Structural Information

Molecular Formula

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

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]+	557.12898	218.6
[M+Na]+	579.11092	217.7
[M-H]-	555.11442	217.5
[M+NH4]+	574.15552	215.6
[M+K]+	595.08486	219.0
[M+H-H2O]+	539.11896	208.9
[M+HCOO]-	601.11990	224.3
[M+CH3COO]-	615.13555	240.2
[M+Na-2H]-	577.09637	240.3
[M]+	556.12115	219.3
[M]-	556.12225	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.12898

218.6

[M+Na]+

579.11092

217.7

[M-H]-

555.11442

217.5

[M+NH4]+

574.15552

215.6

[M+K]+

595.08486

219.0

[M+H-H2O]+

539.11896

208.9

[M+HCOO]-

601.11990

224.3

[M+CH3COO]-

615.13555

240.2

[M+Na-2H]-

577.09637

240.3

[M]+

556.12115

219.3

[M]-

556.12225

219.3

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

Salvianolic acid k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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