PubChemLite - Plicatic acid (C20H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O

InChI

InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1

InChIKey

PGFBYAIGHPJFFJ-PWIZWCRZSA-N

Compound name

(1S,2S,3R)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic 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]+	423.12858	192.8
[M+Na]+	445.11052	200.0
[M-H]-	421.11402	192.2
[M+NH4]+	440.15512	203.3
[M+K]+	461.08446	198.4
[M+H-H2O]+	405.11856	187.4
[M+HCOO]-	467.11950	201.6
[M+CH3COO]-	481.13515	216.3
[M+Na-2H]-	443.09597	193.7
[M]+	422.12075	195.1
[M]-	422.12185	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12858

192.8

[M+Na]+

445.11052

200.0

[M-H]-

421.11402

192.2

[M+NH4]+

440.15512

203.3

[M+K]+

461.08446

198.4

[M+H-H2O]+

405.11856

187.4

[M+HCOO]-

467.11950

201.6

[M+CH3COO]-

481.13515

216.3

[M+Na-2H]-

443.09597

193.7

[M]+

422.12075

195.1

[M]-

422.12185

195.1

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

Plicatic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe