1173900-33-8 (C22H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)NC3=CC=CC=C3C(=O)O)N4CCOCC4

InChI

InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1

InChIKey

IRTDIKMSKMREGO-OAHLLOKOSA-N

Compound name

2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic 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]+	409.187026	199.3
[M+Na]+	431.168968	204.5
[M-H]-	407.172474	204.7
[M+NH4]+	426.213573	203.5
[M+K]+	447.142908	200.2
[M+H-H2O]+	391.177010	187.0
[M+HCOO]-	453.177951	210.9
[M+CH3COO]-	467.193601	206.1
[M+Na-2H]-	429.154416	200.6
[M]+	408.17920142	197.4
[M]-	408.18029858	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.187026

199.3

[M+Na]+

431.168968

204.5

[M-H]-

407.172474

204.7

[M+NH4]+

426.213573

203.5

[M+K]+

447.142908

200.2

[M+H-H2O]+

391.177010

187.0

[M+HCOO]-

453.177951

210.9

[M+CH3COO]-

467.193601

206.1

[M+Na-2H]-

429.154416

200.6

[M]+

408.17920142

197.4

[M]-

408.18029858

197.4

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

1173900-33-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe