PubChemLite - Ec 807-887-0 (C18H21ClN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@H]3CO)Cl

InChI

InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m0/s1

InChIKey

KJYHORVTWSYSQP-LBPRGKRZSA-N

Compound name

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-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]+	393.13240	189.4
[M+Na]+	415.11434	196.0
[M-H]-	391.11784	192.9
[M+NH4]+	410.15894	197.4
[M+K]+	431.08828	190.1
[M+H-H2O]+	375.12238	179.5
[M+HCOO]-	437.12332	201.0
[M+CH3COO]-	451.13897	217.0
[M+Na-2H]-	413.09979	188.0
[M]+	392.12457	190.9
[M]-	392.12567	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13240

189.4

[M+Na]+

415.11434

196.0

[M-H]-

391.11784

192.9

[M+NH4]+

410.15894

197.4

[M+K]+

431.08828

190.1

[M+H-H2O]+

375.12238

179.5

[M+HCOO]-

437.12332

201.0

[M+CH3COO]-

451.13897

217.0

[M+Na-2H]-

413.09979

188.0

[M]+

392.12457

190.9

[M]-

392.12567

190.9

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

Ec 807-887-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe