PubChemLite - Schembl13327373 (C22H28N6O4)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)OC1=CC=C(C=C1)C2=NC3=C(N=C(C=C3N[C@H]2C)NC(=O)OCC)N

InChI

InChI=1S/C22H28N6O4/c1-4-6-11-24-21(29)32-15-9-7-14(8-10-15)18-13(3)25-16-12-17(27-22(30)31-5-2)26-20(23)19(16)28-18/h7-10,12-13,25H,4-6,11H2,1-3H3,(H,24,29)(H3,23,26,27,30)/t13-/m0/s1

InChIKey

CPBQWBSDBLQYIE-ZDUSSCGKSA-N

Compound name

ethyl N-[(2S)-5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

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]+	441.22448	207.4
[M+Na]+	463.20642	211.7
[M-H]-	439.20992	209.1
[M+NH4]+	458.25102	211.9
[M+K]+	479.18036	207.0
[M+H-H2O]+	423.21446	196.1
[M+HCOO]-	485.21540	223.3
[M+CH3COO]-	499.23105	237.3
[M+Na-2H]-	461.19187	208.8
[M]+	440.21665	207.9
[M]-	440.21775	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22448

207.4

[M+Na]+

463.20642

211.7

[M-H]-

439.20992

209.1

[M+NH4]+

458.25102

211.9

[M+K]+

479.18036

207.0

[M+H-H2O]+

423.21446

196.1

[M+HCOO]-

485.21540

223.3

[M+CH3COO]-

499.23105

237.3

[M+Na-2H]-

461.19187

208.8

[M]+

440.21665

207.9

[M]-

440.21775

207.9

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

Schembl13327373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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