CID 5272054

Chembl278017

Structural Information

Molecular Formula
C22H31O4P
SMILES
CCCCCCCP(=O)(OCC)OCC1=CC(=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C22H31O4P/c1-3-5-6-7-11-17-27(23,24-4-2)25-19-20-13-12-16-22(18-20)26-21-14-9-8-10-15-21/h8-10,12-16,18H,3-7,11,17,19H2,1-2H3
InChIKey
ATSPJWSPZOZBIJ-UHFFFAOYSA-N
Compound name
1-[[ethoxy(heptyl)phosphoryl]oxymethyl]-3-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.19598 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20326 200.6
[M+Na]+ 413.18520 204.2
[M-H]- 389.18870 204.6
[M+NH4]+ 408.22980 212.1
[M+K]+ 429.15914 200.6
[M+H-H2O]+ 373.19324 188.8
[M+HCOO]- 435.19418 226.5
[M+CH3COO]- 449.20983 221.7
[M+Na-2H]- 411.17065 200.3
[M]+ 390.19543 208.3
[M]- 390.19653 208.3
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.