PubChemLite - Baicalin (C21H18O11)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

IKIIZLYTISPENI-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-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]+	447.09218	198.3
[M+Na]+	469.07412	204.4
[M-H]-	445.07762	203.6
[M+NH4]+	464.11872	201.1
[M+K]+	485.04806	205.0
[M+H-H2O]+	429.08216	189.0
[M+HCOO]-	491.08310	206.6
[M+CH3COO]-	505.09875	224.2
[M+Na-2H]-	467.05957	198.0
[M]+	446.08435	200.1
[M]-	446.08545	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.09218

198.3

[M+Na]+

469.07412

204.4

[M-H]-

445.07762

203.6

[M+NH4]+

464.11872

201.1

[M+K]+

485.04806

205.0

[M+H-H2O]+

429.08216

189.0

[M+HCOO]-

491.08310

206.6

[M+CH3COO]-

505.09875

224.2

[M+Na-2H]-

467.05957

198.0

[M]+

446.08435

200.1

[M]-

446.08545

200.1

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

Baicalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe