CID 129904038

Methyl (2s)-2-[(1s,5s,6r)-6-(4-benzylpiperazine-1-carbonyl)-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methyl-pentanoate

Structural Information

Molecular Formula
C24H33N3O6
SMILES
CC(C)C[C@@H](C(=O)OC)N1C[C@@H]2O[C@H](C1=O)[C@@H](O2)C(=O)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C24H33N3O6/c1-16(2)13-18(24(30)31-3)27-15-19-32-20(21(33-19)23(27)29)22(28)26-11-9-25(10-12-26)14-17-7-5-4-6-8-17/h4-8,16,18-21H,9-15H2,1-3H3/t18-,19-,20+,21-/m0/s1
InChIKey
JWSRCJGHAVYYRK-BURNTYAHSA-N
Compound name
methyl (2S)-2-[(1S,5S,7R)-7-(4-benzylpiperazine-1-carbonyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.23694 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.24422 211.2
[M+Na]+ 482.22616 211.7
[M-H]- 458.22966 215.4
[M+NH4]+ 477.27076 214.9
[M+K]+ 498.20010 211.5
[M+H-H2O]+ 442.23420 201.0
[M+HCOO]- 504.23514 215.3
[M+CH3COO]- 518.25079 235.4
[M+Na-2H]- 480.21161 204.9
[M]+ 459.23639 210.7
[M]- 459.23749 210.7
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.