PubChemLite - Pho21x9shc (C17H44N3O15P5)

Structural Information

Molecular Formula

SMILES

C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)

InChIKey

YWMWZKYVGNWJPU-UHFFFAOYSA-N

Compound name

[bis[6-[bis(phosphonomethyl)amino]hexyl]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]+	686.15334	207.5
[M+Na]+	708.13528	251.3
[M-H]-	684.13878	265.7
[M+NH4]+	703.17988	258.2
[M+K]+	724.10922	204.7
[M+H-H2O]+	668.14332	193.7
[M+HCOO]-	730.14426	254.7
[M+CH3COO]-	744.15991	266.1
[M+Na-2H]-	706.12073	225.4
[M]+	685.14551	198.0
[M]-	685.14661	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.15334

207.5

[M+Na]+

708.13528

251.3

[M-H]-

684.13878

265.7

[M+NH4]+

703.17988

258.2

[M+K]+

724.10922

204.7

[M+H-H2O]+

668.14332

193.7

[M+HCOO]-

730.14426

254.7

[M+CH3COO]-

744.15991

266.1

[M+Na-2H]-

706.12073

225.4

[M]+

685.14551

198.0

[M]-

685.14661

198.0

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

Pho21x9shc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe