CID 9574684

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

Structural Information

Molecular Formula
C34H37N2O5P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H](C3[C@H](N([P@](=O)(N2CC4=CC=C(C=C4)CO)O3)CC5=CC=C(C=C5)CO)CC6=CC=CC=C6)O
InChI
InChI=1S/C34H37N2O5P/c37-23-29-15-11-27(12-16-29)21-35-31(19-25-7-3-1-4-8-25)33(39)34-32(20-26-9-5-2-6-10-26)36(42(35,40)41-34)22-28-13-17-30(24-38)18-14-28/h1-18,31-34,37-39H,19-24H2/t31-,32-,33+,34?,42+/m1/s1
InChIKey
TXSWNAGGXDVNPG-KLYGLFAMSA-N
Compound name
(1S,3R,4S,6R)-3,6-dibenzyl-2,7-bis[[4-(hydroxymethyl)phenyl]methyl]-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

584.244 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.25128 244.0
[M+Na]+ 607.23322 246.3
[M-H]- 583.23672 251.0
[M+NH4]+ 602.27782 245.3
[M+K]+ 623.20716 240.3
[M+H-H2O]+ 567.24126 227.7
[M+HCOO]- 629.24220 256.4
[M+CH3COO]- 643.25785 247.0
[M+Na-2H]- 605.21867 236.5
[M]+ 584.24345 242.3
[M]- 584.24455 242.3
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.