CID 214964

Phosphonamidic acid, p-(1-aziridinyl)-n-(2-nicotinoylethyl)-, p-((bis(1-aziridinyl)phosphinyl)oxy)phenyl ester

Structural Information

Molecular Formula
C20H25N5O5P2
SMILES
C=CC(=O)C1=CN(CC(=C1)N)P(=O)(N2CC2)OC3=CC=C(C=C3)OP(=O)(N4CC4)N5CC5
InChI
InChI=1S/C20H25N5O5P2/c1-2-20(26)16-13-17(21)15-25(14-16)32(28,24-11-12-24)30-19-5-3-18(4-6-19)29-31(27,22-7-8-22)23-9-10-23/h2-6,13-14H,1,7-12,15,21H2
InChIKey
ANTIVHHDTMXRCT-UHFFFAOYSA-N
Compound name
1-[3-amino-1-[aziridin-1-yl-[4-[bis(aziridin-1-yl)phosphoryloxy]phenoxy]phosphoryl]-2H-pyridin-5-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1331 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.14038 231.2
[M+Na]+ 500.12232 231.3
[M-H]- 476.12582 234.9
[M+NH4]+ 495.16692 220.9
[M+K]+ 516.09626 228.0
[M+H-H2O]+ 460.13036 222.0
[M+HCOO]- 522.13130 245.9
[M+CH3COO]- 536.14695 243.6
[M+Na-2H]- 498.10777 222.7
[M]+ 477.13255 233.6
[M]- 477.13365 233.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.