PubChemLite - 1033804-86-2 (C18H21ClN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)Cl)C(=O)O

InChI

InChI=1S/C18H21ClN4O4/c1-18(2,3)27-17(26)22-13(15(24)25)8-10-4-6-11(7-5-10)12-9-14(19)23-16(20)21-12/h4-7,9,13H,8H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23)/t13-/m0/s1

InChIKey

KOGJTURHFMAARC-ZDUSSCGKSA-N

Compound name

(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic 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	190.6
[M+Na]+	415.11434	196.5
[M-H]-	391.11784	193.3
[M+NH4]+	410.15894	198.6
[M+K]+	431.08828	192.4
[M+H-H2O]+	375.12238	182.2
[M+HCOO]-	437.12332	203.2
[M+CH3COO]-	451.13897	221.8
[M+Na-2H]-	413.09979	191.6
[M]+	392.12457	193.1
[M]-	392.12567	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13240

190.6

[M+Na]+

415.11434

196.5

[M-H]-

391.11784

193.3

[M+NH4]+

410.15894

198.6

[M+K]+

431.08828

192.4

[M+H-H2O]+

375.12238

182.2

[M+HCOO]-

437.12332

203.2

[M+CH3COO]-

451.13897

221.8

[M+Na-2H]-

413.09979

191.6

[M]+

392.12457

193.1

[M]-

392.12567

193.1

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

1033804-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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