CID 3070050

Brn 5170762

Structural Information

Molecular Formula
C31H34N2P2
SMILES
C1N(CP(CN(CP1CC2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C31H34N2P2/c1-5-13-28(14-6-1)21-32-24-34(23-30-17-9-3-10-18-30)25-33(22-29-15-7-2-8-16-29)27-35(26-32)31-19-11-4-12-20-31/h1-20H,21-27H2
InChIKey
JOOVNPASWLONAU-UHFFFAOYSA-N
Compound name
1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21973 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.22701 183.9
[M+Na]+ 519.20895 185.2
[M-H]- 495.21245 187.0
[M+NH4]+ 514.25355 185.2
[M+K]+ 535.18289 182.3
[M+H-H2O]+ 479.21699 173.9
[M+HCOO]- 541.21793 193.9
[M+CH3COO]- 555.23358 185.1
[M+Na-2H]- 517.19440 178.2
[M]+ 496.21918 180.4
[M]- 496.22028 180.4
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.