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]+ 415.22441 205.5
[M+Na]+ 437.20635 207.7
[M-H]- 413.20985 206.3
[M+NH4]+ 432.25095 216.2
[M+K]+ 453.18029 207.3
[M+H-H2O]+ 397.21439 195.2
[M+HCOO]- 459.21533 228.2
[M+CH3COO]- 473.23098 227.8
[M+Na-2H]- 435.19180 200.8
[M]+ 414.21658 216.3
[M]- 414.21768 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

literature stripe

Patent stripe

patents stripe