CID 9574682

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

Structural Information

Molecular Formula
C26H37N2O3P
SMILES
CCCCN1[C@@H]([C@@H]([C@H]2[C@H](N([P@@]1(=O)O2)CCCC)CC3=CC=CC=C3)O)CC4=CC=CC=C4
InChI
InChI=1S/C26H37N2O3P/c1-3-5-17-27-23(19-21-13-9-7-10-14-21)25(29)26-24(20-22-15-11-8-12-16-22)28(18-6-4-2)32(27,30)31-26/h7-16,23-26,29H,3-6,17-20H2,1-2H3/t23-,24-,25+,26-,32+/m1/s1
InChIKey
KGKDFFUZVFZOKB-WIVXHGQKSA-N
Compound name
(1S,3R,4S,5R,6R)-3,6-dibenzyl-2,7-dibutyl-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

456.25418 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26146 217.9
[M+Na]+ 479.24340 221.8
[M-H]- 455.24690 221.0
[M+NH4]+ 474.28800 227.3
[M+K]+ 495.21734 216.6
[M+H-H2O]+ 439.25144 204.7
[M+HCOO]- 501.25238 234.1
[M+CH3COO]- 515.26803 234.3
[M+Na-2H]- 477.22885 212.2
[M]+ 456.25363 219.8
[M]- 456.25473 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.