PubChemLite - Carbamic acid, (bis(1-aziridinyl)phosphinyl)-, 1,2,3-propanetriyl ester (C18H32N9O9P3)

Structural Information

Molecular Formula

SMILES

C1CN1P(=O)(NC(=O)OCC(COC(=O)NP(=O)(N2CC2)N3CC3)OC(=O)NP(=O)(N4CC4)N5CC5)N6CC6

InChI

InChI=1S/C18H32N9O9P3/c28-16(19-37(31,22-1-2-22)23-3-4-23)34-13-15(36-18(30)21-39(33,26-9-10-26)27-11-12-27)14-35-17(29)20-38(32,24-5-6-24)25-7-8-25/h15H,1-14H2,(H,19,28,31)(H,20,29,32)(H,21,30,33)

InChIKey

PNMGXUKOVGRSIA-UHFFFAOYSA-N

Compound name

2,3-bis[bis(aziridin-1-yl)phosphorylcarbamoyloxy]propyl N-[bis(aziridin-1-yl)phosphoryl]carbamate

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]+	612.16084	199.3
[M+Na]+	634.14278	191.4
[M-H]-	610.14628	197.9
[M+NH4]+	629.18738	189.3
[M+K]+	650.11672	192.2
[M+H-H2O]+	594.15082	198.9
[M+HCOO]-	656.15176	200.0
[M+CH3COO]-	670.16741	255.2
[M+Na-2H]-	632.12823	190.1
[M]+	611.15301	198.8
[M]-	611.15411	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.16084

199.3

[M+Na]+

634.14278

191.4

[M-H]-

610.14628

197.9

[M+NH4]+

629.18738

189.3

[M+K]+

650.11672

192.2

[M+H-H2O]+

594.15082

198.9

[M+HCOO]-

656.15176

200.0

[M+CH3COO]-

670.16741

255.2

[M+Na-2H]-

632.12823

190.1

[M]+

611.15301

198.8

[M]-

611.15411

198.8

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

Carbamic acid, (bis(1-aziridinyl)phosphinyl)-, 1,2,3-propanetriyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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