CID 103369

1,1,6,6-tetraphosphono-1,6-dihydroxyhexane

Structural Information

Molecular Formula
C6H18O14P4
SMILES
C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H18O14P4/c7-5(21(9,10)11,22(12,13)14)3-1-2-4-6(8,23(15,16)17)24(18,19)20/h7-8H,1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKey
XSKDWYYJGQAOFH-UHFFFAOYSA-N
Compound name
(1,6-dihydroxy-1,6,6-triphosphonohexyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

437.9647 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.97198 178.8
[M+Na]+ 460.95392 169.8
[M-H]- 436.95742 184.4
[M+NH4]+ 455.99852 173.9
[M+K]+ 476.92786 162.7
[M+H-H2O]+ 420.96196 136.2
[M+HCOO]- 482.96290 190.1
[M+CH3COO]- 496.97855 206.7
[M+Na-2H]- 458.93937 157.8
[M]+ 437.96415 176.8
[M]- 437.96525 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe