CID 3075219

172881-96-8

Structural Information

Molecular Formula
C21H25N2O4P
SMILES
CC12CNCC(C1=O)(CN(C2)P(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C
InChI
InChI=1S/C21H25N2O4P/c1-20-13-22-14-21(2,19(20)24)16-23(15-20)28(25,26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-12,22H,13-16H2,1-2H3
InChIKey
DTXRUNJMFKOIDA-UHFFFAOYSA-N
Compound name
3-diphenoxyphosphoryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.15518 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16246 197.4
[M+Na]+ 423.14440 201.5
[M-H]- 399.14790 199.8
[M+NH4]+ 418.18900 209.4
[M+K]+ 439.11834 197.5
[M+H-H2O]+ 383.15244 183.9
[M+HCOO]- 445.15338 212.8
[M+CH3COO]- 459.16903 218.1
[M+Na-2H]- 421.12985 200.6
[M]+ 400.15463 194.5
[M]- 400.15573 194.5
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.