CID 1890629

5,7-dimethyl-6-oxo-2-(4-(diphenoxyphosphoryloxy)phenyl)-1,3-diazaadamantane

Structural Information

Molecular Formula
C28H29N2O5P
SMILES
CC12CN3CC(C1=O)(CN(C2)C3C4=CC=C(C=C4)OP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6)C
InChI
InChI=1S/C28H29N2O5P/c1-27-17-29-19-28(2,26(27)31)20-30(18-27)25(29)21-13-15-24(16-14-21)35-36(32,33-22-9-5-3-6-10-22)34-23-11-7-4-8-12-23/h3-16,25H,17-20H2,1-2H3
InChIKey
NRUDTXPIWXHQQD-UHFFFAOYSA-N
Compound name
[4-(5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)phenyl] diphenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1814 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.18868 216.4
[M+Na]+ 527.17062 216.8
[M-H]- 503.17412 216.1
[M+NH4]+ 522.21522 227.5
[M+K]+ 543.14456 213.7
[M+H-H2O]+ 487.17866 197.7
[M+HCOO]- 549.17960 222.8
[M+CH3COO]- 563.19525 219.6
[M+Na-2H]- 525.15607 222.8
[M]+ 504.18085 219.8
[M]- 504.18195 219.8
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.