CID 175685953

2-(2-butoxyethoxy)ethyl (4,4-dihydroxybutyl) hydrogen phosphate

Structural Information

Molecular Formula
C12H27O8P
SMILES
CCCCOCCOCCOP(=O)(O)OCCCC(O)O
InChI
InChI=1S/C12H27O8P/c1-2-3-6-17-8-9-18-10-11-20-21(15,16)19-7-4-5-12(13)14/h12-14H,2-11H2,1H3,(H,15,16)
InChIKey
UGFYMONBLIJZNB-UHFFFAOYSA-N
Compound name
2-(2-butoxyethoxy)ethyl 4,4-dihydroxybutyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14435 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15163 178.9
[M+Na]+ 353.13357 181.3
[M-H]- 329.13707 172.4
[M+NH4]+ 348.17817 180.4
[M+K]+ 369.10751 181.4
[M+H-H2O]+ 313.14161 170.4
[M+HCOO]- 375.14255 194.7
[M+CH3COO]- 389.15820 201.3
[M+Na-2H]- 351.11902 178.4
[M]+ 330.14380 187.9
[M]- 330.14490 187.9
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.