PubChemLite - A-273 (C26H30N6O6P2)

Structural Information

Molecular Formula

SMILES

C1CN1P(=O)(NCCC(=O)C2=CN=CC=C2)OC3=CC=C(C=C3)OP(=O)(NCCC(=O)C4=CN=CC=C4)N5CC5

InChI

InChI=1S/C26H30N6O6P2/c33-25(21-3-1-11-27-19-21)9-13-29-39(35,31-15-16-31)37-23-5-7-24(8-6-23)38-40(36,32-17-18-32)30-14-10-26(34)22-4-2-12-28-20-22/h1-8,11-12,19-20H,9-10,13-18H2,(H,29,35)(H,30,36)

InChIKey

YDCLNXKATWIFOF-UHFFFAOYSA-N

Compound name

3-[[aziridin-1-yl-[4-[aziridin-1-yl-[(3-oxo-3-pyridin-3-ylpropyl)amino]phosphoryl]oxyphenoxy]phosphoryl]amino]-1-pyridin-3-ylpropan-1-one

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]+	585.17748	236.3
[M+Na]+	607.15942	235.7
[M-H]-	583.16292	241.5
[M+NH4]+	602.20402	224.7
[M+K]+	623.13336	231.8
[M+H-H2O]+	567.16746	222.9
[M+HCOO]-	629.16840	257.7
[M+CH3COO]-	643.18405	257.2
[M+Na-2H]-	605.14487	233.9
[M]+	584.16965	240.2
[M]-	584.17075	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.17748

236.3

[M+Na]+

607.15942

235.7

[M-H]-

583.16292

241.5

[M+NH4]+

602.20402

224.7

[M+K]+

623.13336

231.8

[M+H-H2O]+

567.16746

222.9

[M+HCOO]-

629.16840

257.7

[M+CH3COO]-

643.18405

257.2

[M+Na-2H]-

605.14487

233.9

[M]+

584.16965

240.2

[M]-

584.17075

240.2

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

A-273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe