PubChemLite - 99129-23-4 (C13H32O20P4)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)O)OCC(COCCOP(=O)(O)O)(COCCOP(=O)(O)O)COCCOP(=O)(O)O

InChI

InChI=1S/C13H32O20P4/c14-34(15,16)30-5-1-26-9-13(10-27-2-6-31-35(17,18)19,11-28-3-7-32-36(20,21)22)12-29-4-8-33-37(23,24)25/h1-12H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)

InChIKey

BCJRCUDECISZTK-UHFFFAOYSA-N

Compound name

2-[3-(2-phosphonooxyethoxy)-2,2-bis(2-phosphonooxyethoxymethyl)propoxy]ethyl dihydrogen phosphate

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]+	633.05104	263.0
[M+Na]+	655.03298	251.3
[M-H]-	631.03648	267.1
[M+NH4]+	650.07758	263.8
[M+K]+	671.00692	244.6
[M+H-H2O]+	615.04102	222.3
[M+HCOO]-	677.04196	270.8
[M+CH3COO]-	691.05761	242.0
[M+Na-2H]-	653.01843	233.4
[M]+	632.04321	268.2
[M]-	632.04431	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.05104

263.0

[M+Na]+

655.03298

251.3

[M-H]-

631.03648

267.1

[M+NH4]+

650.07758

263.8

[M+K]+

671.00692

244.6

[M+H-H2O]+

615.04102

222.3

[M+HCOO]-

677.04196

270.8

[M+CH3COO]-

691.05761

242.0

[M+Na-2H]-

653.01843

233.4

[M]+

632.04321

268.2

[M]-

632.04431

268.2

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

99129-23-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe