CID 25192998

1118973-96-8

Structural Information

Molecular Formula
C21H35O6P
SMILES
CCOP(=O)(OCC)OCCCCOC(=O)C(C)C1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C21H35O6P/c1-6-25-28(23,26-7-2)27-15-9-8-14-24-21(22)18(5)20-12-10-19(11-13-20)16-17(3)4/h10-13,17-18H,6-9,14-16H2,1-5H3
InChIKey
FRLDWHDPSLYTJS-UHFFFAOYSA-N
Compound name
4-diethoxyphosphoryloxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

15
Patents

414.21713 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.224406 205.5
[M+Na]+ 437.206348 207.7
[M-H]- 413.209854 206.3
[M+NH4]+ 432.250953 216.2
[M+K]+ 453.180288 207.3
[M+H-H2O]+ 397.214390 195.2
[M+HCOO]- 459.215331 228.2
[M+CH3COO]- 473.230981 227.8
[M+Na-2H]- 435.191796 200.8
[M]+ 414.21658142 216.3
[M]- 414.21767858 216.3
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.