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 168.5
[M+Na]+ 403.16180 179.2
[M+NH4]+ 398.20640 173.2
[M+K]+ 419.13574 179.1
[M-H]- 379.16530 181.8
[M+Na-2H]- 401.14725 178.5
[M]+ 380.17203 175.3
[M]- 380.17313 175.3
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.

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No patent data available for this compound.