5995-33-5 (C14H33NO6P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C14H33NO6P2/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-22(16,17)18)14-23(19,20)21/h2-14H2,1H3,(H2,16,17,18)(H2,19,20,21)

InChIKey

JKCMTSPAYIZSGR-UHFFFAOYSA-N

Compound name

[dodecyl(phosphonomethyl)amino]methylphosphonic acid

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]+	374.185576	191.4
[M+Na]+	396.167518	194.5
[M-H]-	372.171024	187.3
[M+NH4]+	391.212123	189.5
[M+K]+	412.141458	186.6
[M+H-H2O]+	356.175560	172.4
[M+HCOO]-	418.176501	203.2
[M+CH3COO]-	432.192151	215.1
[M+Na-2H]-	394.152966	176.4
[M]+	373.17775142	185.0
[M]-	373.17884858	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.185576

191.4

[M+Na]+

396.167518

194.5

[M-H]-

372.171024

187.3

[M+NH4]+

391.212123

189.5

[M+K]+

412.141458

186.6

[M+H-H2O]+

356.175560

172.4

[M+HCOO]-

418.176501

203.2

[M+CH3COO]-

432.192151

215.1

[M+Na-2H]-

394.152966

176.4

[M]+

373.17775142

185.0

[M]-

373.17884858

185.0

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

5995-33-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe