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]+ 401.162456 197.4
[M+Na]+ 423.144398 201.5
[M-H]- 399.147904 199.8
[M+NH4]+ 418.189003 209.4
[M+K]+ 439.118338 197.5
[M+H-H2O]+ 383.152440 183.9
[M+HCOO]- 445.153381 212.8
[M+CH3COO]- 459.169031 218.1
[M+Na-2H]- 421.129846 200.6
[M]+ 400.15463142 194.5
[M]- 400.15572858 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.