CID 201095

1-(2-((bis(1-aziridinyl)phosphinyl)amino)-4-pyrimidinyl)pipecolic acid ethyl ester

Structural Information

Molecular Formula
C16H25N6O3P
SMILES
CCOC(=O)C1CCCCN1C2=NC(=NC=C2)NP(=O)(N3CC3)N4CC4
InChI
InChI=1S/C16H25N6O3P/c1-2-25-15(23)13-5-3-4-8-22(13)14-6-7-17-16(18-14)19-26(24,20-9-10-20)21-11-12-21/h6-7,13H,2-5,8-12H2,1H3,(H,17,18,19,24)
InChIKey
KXXIYKGWJYRJLI-UHFFFAOYSA-N
Compound name
ethyl 1-[2-[bis(aziridin-1-yl)phosphorylamino]pyrimidin-4-yl]piperidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.17258 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17986 217.8
[M+Na]+ 403.16180 221.6
[M-H]- 379.16530 221.0
[M+NH4]+ 398.20640 213.0
[M+K]+ 419.13574 216.2
[M+H-H2O]+ 363.16984 205.9
[M+HCOO]- 425.17078 233.0
[M+CH3COO]- 439.18643 225.6
[M+Na-2H]- 401.14725 213.3
[M]+ 380.17203 218.2
[M]- 380.17313 218.2
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.