CID 91668280

1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, (3ar,4s,7r,7as)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2h-isoindol-2-yl ester, (1r,2s,5r)-

Structural Information

Molecular Formula
C23H23N3O6
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)ON4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6
InChI
InChI=1S/C23H23N3O6/c27-20-18-14-6-7-15(10-14)19(18)21(28)26(20)32-22(29)17-9-8-16-11-24(17)23(30)25(16)31-12-13-4-2-1-3-5-13/h1-7,14-19H,8-12H2/t14-,15+,16-,17+,18-,19+/m1/s1
InChIKey
GSACSNZDHJZZPI-QWFUGVESSA-N
Compound name
[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

437.1587 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16598 198.7
[M+Na]+ 460.14792 204.0
[M-H]- 436.15142 205.4
[M+NH4]+ 455.19252 214.4
[M+K]+ 476.12186 200.8
[M+H-H2O]+ 420.15596 193.3
[M+HCOO]- 482.15690 209.7
[M+CH3COO]- 496.17255 206.8
[M+Na-2H]- 458.13337 190.8
[M]+ 437.15815 201.3
[M]- 437.15925 201.3
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

patents stripe