PubChemLite - Ns00117327 (C21H18O11)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O11/c22-10-6-5-8(7-11(10)23)17-18(13(24)9-3-1-2-4-12(9)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1

InChIKey

DQGGXJWEMYGIRL-MBIBTLSJSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-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.

Ns00117327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe