CID 129904124

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

Structural Information

Molecular Formula
C25H35N3O6
SMILES
CC(C)C[C@@H](C(=O)OC)N1C[C@@H]2O[C@H](C1=O)[C@@H](O2)C(=O)N3CCN(CC3)CCC4=CC=CC=C4
InChI
InChI=1S/C25H35N3O6/c1-17(2)15-19(25(31)32-3)28-16-20-33-21(22(34-20)24(28)30)23(29)27-13-11-26(12-14-27)10-9-18-7-5-4-6-8-18/h4-8,17,19-22H,9-16H2,1-3H3/t19-,20-,21+,22-/m0/s1
InChIKey
YNUFNAHVOHBRJS-KJJMTIBFSA-N
Compound name
methyl (2S)-4-methyl-2-[(1S,5S,7R)-2-oxo-7-[4-(2-phenylethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.2526 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.25988 215.6
[M+Na]+ 496.24182 215.7
[M-H]- 472.24532 219.6
[M+NH4]+ 491.28642 218.7
[M+K]+ 512.21576 215.3
[M+H-H2O]+ 456.24986 205.3
[M+HCOO]- 518.25080 219.3
[M+CH3COO]- 532.26645 238.2
[M+Na-2H]- 494.22727 208.8
[M]+ 473.25205 215.4
[M]- 473.25315 215.4
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.