PubChemLite - 5917-30-6 (C16H32N9O4P3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNP1(=NP(=NP(=N1)(N2CC2)N3CC3)(N4CC4)N5CC5)NCC(=O)OCC

InChI

InChI=1S/C16H32N9O4P3/c1-3-28-15(26)13-17-30(18-14-16(27)29-4-2)19-31(22-5-6-22,23-7-8-23)21-32(20-30,24-9-10-24)25-11-12-25/h17-18H,3-14H2,1-2H3

InChIKey

DWJSCTJHQQPMJK-UHFFFAOYSA-N

Compound name

ethyl 2-[[4,4,6,6-tetrakis(aziridin-1-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]acetate

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]+	508.18630	124.3
[M+Na]+	530.16824	131.1
[M+NH4]+	525.21284	128.7
[M+K]+	546.14218	133.9
[M-H]-	506.17174	136.9
[M+Na-2H]-	528.15369	136.1
[M]+	507.17847	130.6
[M]-	507.17957	130.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18630

124.3

[M+Na]+

530.16824

131.1

[M+NH4]+

525.21284

128.7

[M+K]+

546.14218

133.9

[M-H]-

506.17174

136.9

[M+Na-2H]-

528.15369

136.1

[M]+

507.17847

130.6

[M]-

507.17957

130.6

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

5917-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe