CID 25206204

Chembl501383

Structural Information

Molecular Formula
C34H54N6O4
SMILES
CCCCC1C(=O)N(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCN(CC5)C(=O)OC
InChI
InChI=1S/C34H54N6O4/c1-6-7-8-28-30(41)39(23-27-9-16-38(17-10-27)32(43)44-5)20-13-34(28)14-21-40(22-15-34)33(4)11-18-37(19-12-33)31(42)29-25(2)35-24-36-26(29)3/h24,27-28H,6-23H2,1-5H3
InChIKey
HAUTZEUMSRMIPW-UHFFFAOYSA-N
Compound name
methyl 4-[[5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-4-oxo-3,9-diazaspiro[5.5]undecan-3-yl]methyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

610.42065 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.42793 256.5
[M+Na]+ 633.40987 254.5
[M-H]- 609.41337 258.8
[M+NH4]+ 628.45447 253.0
[M+K]+ 649.38381 249.0
[M+H-H2O]+ 593.41791 239.3
[M+HCOO]- 655.41885 251.3
[M+CH3COO]- 669.43450 262.8
[M+Na-2H]- 631.39532 245.7
[M]+ 610.42010 246.4
[M]- 610.42120 246.4
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.