CID 890

Phytic acid

Structural Information

Molecular Formula
C6H18O24P6
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

compound 2d structure
8
Annotation Hits

4797
References

124002
Patents

659.8614 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.86868 201.4
[M+Na]+ 682.85062 204.7
[M+NH4]+ 677.89522 201.8
[M+K]+ 698.82456 205.5
[M-H]- 658.85412 195.3
[M+Na-2H]- 680.83607 201.4
[M]+ 659.86085 199.5
[M]- 659.86195 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe