PubChemLite - Ns00117374 (C20H19NO11)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(23)10-6-11(21(29)30)17(12(22)7-10)31-20-16(26)14(24)15(25)18(32-20)19(27)28/h2-7,14-16,18,20,22,24-26H,1H3,(H,27,28)/t14-,15-,16+,18-,20?/m0/s1

InChIKey

GPCPARWMTQPHCE-VKODVYPMSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(4-methylbenzoyl)-6-nitrophenoxy]oxane-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]+	450.10311	195.8
[M+Na]+	472.08505	198.3
[M-H]-	448.08855	200.0
[M+NH4]+	467.12965	198.2
[M+K]+	488.05899	194.1
[M+H-H2O]+	432.09309	191.2
[M+HCOO]-	494.09403	207.0
[M+CH3COO]-	508.10968	218.5
[M+Na-2H]-	470.07050	195.1
[M]+	449.09528	193.8
[M]-	449.09638	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.10311

195.8

[M+Na]+

472.08505

198.3

[M-H]-

448.08855

200.0

[M+NH4]+

467.12965

198.2

[M+K]+

488.05899

194.1

[M+H-H2O]+

432.09309

191.2

[M+HCOO]-

494.09403

207.0

[M+CH3COO]-

508.10968

218.5

[M+Na-2H]-

470.07050

195.1

[M]+

449.09528

193.8

[M]-

449.09638

193.8

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

Ns00117374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe