PubChemLite - Vanoxonin (C18H25N3O9)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)O)NC(=O)C1=C(C(=CC=C1)O)O)O

InChI

InChI=1S/C18H25N3O9/c1-9(22)14(20-16(26)11-5-3-7-13(24)15(11)25)17(27)19-12(18(28)29)6-4-8-21(30)10(2)23/h3,5,7,9,12,14,22,24-25,30H,4,6,8H2,1-2H3,(H,19,27)(H,20,26)(H,28,29)/t9-,12+,14+/m1/s1

InChIKey

KCWDMHXDGAWLOA-LQJRIPTKSA-N

Compound name

(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]pentanoic 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]+	428.16638	195.5
[M+Na]+	450.14832	194.2
[M-H]-	426.15182	192.7
[M+NH4]+	445.19292	200.5
[M+K]+	466.12226	196.6
[M+H-H2O]+	410.15636	187.4
[M+HCOO]-	472.15730	189.6
[M+CH3COO]-	486.17295	230.5
[M+Na-2H]-	448.13377	188.3
[M]+	427.15855	194.3
[M]-	427.15965	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16638

195.5

[M+Na]+

450.14832

194.2

[M-H]-

426.15182

192.7

[M+NH4]+

445.19292

200.5

[M+K]+

466.12226

196.6

[M+H-H2O]+

410.15636

187.4

[M+HCOO]-

472.15730

189.6

[M+CH3COO]-

486.17295

230.5

[M+Na-2H]-

448.13377

188.3

[M]+

427.15855

194.3

[M]-

427.15965

194.3

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

Vanoxonin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe