PubChemLite - Salvianolic acid a (C26H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1

InChIKey

YMGFTDKNIWPMGF-UCPJVGPRSA-N

Compound name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]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]+	495.12858	212.4
[M+Na]+	517.11052	215.7
[M-H]-	493.11402	213.3
[M+NH4]+	512.15512	213.8
[M+K]+	533.08446	212.0
[M+H-H2O]+	477.11856	203.1
[M+HCOO]-	539.11950	222.4
[M+CH3COO]-	553.13515	229.0
[M+Na-2H]-	515.09597	206.3
[M]+	494.12075	212.4
[M]-	494.12185	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.12858

212.4

[M+Na]+

517.11052

215.7

[M-H]-

493.11402

213.3

[M+NH4]+

512.15512

213.8

[M+K]+

533.08446

212.0

[M+H-H2O]+

477.11856

203.1

[M+HCOO]-

539.11950

222.4

[M+CH3COO]-

553.13515

229.0

[M+Na-2H]-

515.09597

206.3

[M]+

494.12075

212.4

[M]-

494.12185

212.4

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

Salvianolic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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