Kipukasin i (C18H20N2O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)NC3=O)CO)OC)O

InChI

InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(27-2)13(8)17(25)29-15-11(7-21)28-16(14(15)24)20-4-3-12(23)19-18(20)26/h3-6,11,14-16,21-22,24H,7H2,1-2H3,(H,19,23,26)/t11-,14-,15-,16-/m1/s1

InChIKey

LOUBNBRAJPSMEC-RAEVTNRLSA-N

Compound name

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate

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]+	409.124156	189.1
[M+Na]+	431.106098	197.0
[M-H]-	407.109604	193.4
[M+NH4]+	426.150703	194.8
[M+K]+	447.080038	195.0
[M+H-H2O]+	391.114140	180.7
[M+HCOO]-	453.115081	202.5
[M+CH3COO]-	467.130731	216.3
[M+Na-2H]-	429.091546	186.0
[M]+	408.11633142	192.6
[M]-	408.11742858	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.124156

189.1

[M+Na]+

431.106098

197.0

[M-H]-

407.109604

193.4

[M+NH4]+

426.150703

194.8

[M+K]+

447.080038

195.0

[M+H-H2O]+

391.114140

180.7

[M+HCOO]-

453.115081

202.5

[M+CH3COO]-

467.130731

216.3

[M+Na-2H]-

429.091546

186.0

[M]+

408.11633142

192.6

[M]-

408.11742858

192.6

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

Kipukasin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe