CID 16076986

Chembl227845

Structural Information

Molecular Formula
C18H31O6P
SMILES
CCCCCCP(=O)(OCC)OCC1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C18H31O6P/c1-6-8-9-10-11-25(19,23-7-2)24-14-15-12-16(20-3)18(22-5)17(13-15)21-4/h12-13H,6-11,14H2,1-5H3
InChIKey
LACYNGJPKQCAMC-UHFFFAOYSA-N
Compound name
5-[[ethoxy(hexyl)phosphoryl]oxymethyl]-1,2,3-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.18582 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19310 191.9
[M+Na]+ 397.17504 197.6
[M-H]- 373.17854 193.7
[M+NH4]+ 392.21964 205.1
[M+K]+ 413.14898 197.0
[M+H-H2O]+ 357.18308 182.0
[M+HCOO]- 419.18402 218.3
[M+CH3COO]- 433.19967 220.7
[M+Na-2H]- 395.16049 191.0
[M]+ 374.18527 205.1
[M]- 374.18637 205.1
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

No patent data available for this compound.