CID 474108

(4r,5s,6s,7r)-1,3,4,7-tetrabenzyl-2-methyl-2-oxo-1,3,2$l^{5}-diazaphosphepane-5,6-diol

Structural Information

Molecular Formula
C33H37N2O3P
SMILES
CP1(=O)N([C@@H]([C@@H]([C@H]([C@H](N1CC2=CC=CC=C2)CC3=CC=CC=C3)O)O)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C33H37N2O3P/c1-39(38)34(24-28-18-10-4-11-19-28)30(22-26-14-6-2-7-15-26)32(36)33(37)31(23-27-16-8-3-9-17-27)35(39)25-29-20-12-5-13-21-29/h2-21,30-33,36-37H,22-25H2,1H3/t30-,31-,32+,33+/m1/s1
InChIKey
RXLCKLJBAIWJJB-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-2-methyl-2-oxo-1,3,2lambda5-diazaphosphepane-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.25415 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26143 241.8
[M+Na]+ 563.24337 243.8
[M-H]- 539.24687 250.2
[M+NH4]+ 558.28797 243.5
[M+K]+ 579.21731 241.0
[M+H-H2O]+ 523.25141 225.7
[M+HCOO]- 585.25235 257.4
[M+CH3COO]- 599.26800 245.2
[M+Na-2H]- 561.22882 234.5
[M]+ 540.25360 235.1
[M]- 540.25470 235.1
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.