PubChemLite - Phytic acid (C6H18O24P6)

Structural Information

Molecular Formula

SMILES

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

InChIKey

IMQLKJBTEOYOSI-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentaphosphonooxycyclohexyl) 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]+	660.86868	188.3
[M+Na]+	682.85062	192.9
[M-H]-	658.85412	193.4
[M+NH4]+	677.89522	189.6
[M+K]+	698.82456	185.8
[M+H-H2O]+	642.85866	179.2
[M+HCOO]-	704.85960	192.9
[M+CH3COO]-	718.87525	247.1
[M+Na-2H]-	680.83607	201.2
[M]+	659.86085	162.3
[M]-	659.86195	162.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.86868

188.3

[M+Na]+

682.85062

192.9

[M-H]-

658.85412

193.4

[M+NH4]+

677.89522

189.6

[M+K]+

698.82456

185.8

[M+H-H2O]+

642.85866

179.2

[M+HCOO]-

704.85960

192.9

[M+CH3COO]-

718.87525

247.1

[M+Na-2H]-

680.83607

201.2

[M]+

659.86085

162.3

[M]-

659.86195

162.3

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

Phytic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe