CID 9574680

Diazaphosphabicyclooctanol, naph bz deriv.

Structural Information

Molecular Formula
C40H37N2O3P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]3[C@H](N([P@](=O)(N2CC4=CC5=CC=CC=C5C=C4)O3)CC6=CC7=CC=CC=C7C=C6)CC8=CC=CC=C8)O
InChI
InChI=1S/C40H37N2O3P/c43-39-37(25-29-11-3-1-4-12-29)41(27-31-19-21-33-15-7-9-17-35(33)23-31)46(44)42(28-32-20-22-34-16-8-10-18-36(34)24-32)38(40(39)45-46)26-30-13-5-2-6-14-30/h1-24,37-40,43H,25-28H2/t37-,38-,39+,40-,46+/m1/s1
InChIKey
CMARZWWOSLIYTK-NPUKTWPTSA-N
Compound name
(1S,3R,4S,5R,6R)-3,6-dibenzyl-2,7-bis(naphthalen-2-ylmethyl)-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

624.25415 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26143 254.1
[M+Na]+ 647.24337 257.6
[M-H]- 623.24687 264.1
[M+NH4]+ 642.28797 255.8
[M+K]+ 663.21731 249.6
[M+H-H2O]+ 607.25141 233.7
[M+HCOO]- 669.25235 266.2
[M+CH3COO]- 683.26800 256.6
[M+Na-2H]- 645.22882 247.7
[M]+ 624.25360 251.6
[M]- 624.25470 251.6
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.