CID 9574683

(1s,3r,4s,5r,6r)-2,3,6,7-tetrabenzyl-1-oxo-8-oxa-2,7-diaza-1$l^{5}-phosphabicyclo[3.2.1]octan-4-ol

Structural Information

Molecular Formula
C32H33N2O3P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]3[C@H](N([P@](=O)(N2CC4=CC=CC=C4)O3)CC5=CC=CC=C5)CC6=CC=CC=C6)O
InChI
InChI=1S/C32H33N2O3P/c35-31-29(21-25-13-5-1-6-14-25)33(23-27-17-9-3-10-18-27)38(36)34(24-28-19-11-4-12-20-28)30(32(31)37-38)22-26-15-7-2-8-16-26/h1-20,29-32,35H,21-24H2/t29-,30-,31+,32-,38+/m1/s1
InChIKey
QFLHUCSEJNNYPI-TYVFYQJRSA-N
Compound name
(1S,3R,4S,5R,6R)-2,3,6,7-tetrabenzyl-1-oxo-8-oxa-2,7-diaza-1lambda5-phosphabicyclo[3.2.1]octan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2229 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23018 230.8
[M+Na]+ 547.21212 233.9
[M-H]- 523.21562 239.7
[M+NH4]+ 542.25672 235.5
[M+K]+ 563.18606 227.3
[M+H-H2O]+ 507.22016 213.7
[M+HCOO]- 569.22110 246.6
[M+CH3COO]- 583.23675 235.5
[M+Na-2H]- 545.19757 225.0
[M]+ 524.22235 228.0
[M]- 524.22345 228.0
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.