CID 406404

Chembl54747

Structural Information

Molecular Formula
C12H28O7P2
SMILES
CCCCCCC(CCCC)C(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C12H28O7P2/c1-3-5-7-8-10-11(9-6-4-2)12(13,20(14,15)16)21(17,18)19/h11,13H,3-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)
InChIKey
WVPPATHVDSBURI-UHFFFAOYSA-N
Compound name
(2-butyl-1-hydroxy-1-phosphonooctyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

346.131 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13828 171.6
[M+Na]+ 369.12022 171.4
[M-H]- 345.12372 168.6
[M+NH4]+ 364.16482 168.6
[M+K]+ 385.09416 165.2
[M+H-H2O]+ 329.12826 150.3
[M+HCOO]- 391.12920 183.9
[M+CH3COO]- 405.14485 202.0
[M+Na-2H]- 367.10567 157.3
[M]+ 346.13045 167.5
[M]- 346.13155 167.5
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

No patent data available for this compound.