CID 25230772

Schembl3962280

Structural Information

Molecular Formula
C32H51N5O3
SMILES
CCCCC1C(=O)N(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCOCC5
InChI
InChI=1S/C32H51N5O3/c1-5-6-7-27-29(38)36(22-26-8-20-40-21-9-26)17-12-32(27)13-18-37(19-14-32)31(4)10-15-35(16-11-31)30(39)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3
InChIKey
UKRJIOQFZULGKN-UHFFFAOYSA-N
Compound name
5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

553.3992 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.40648 246.1
[M+Na]+ 576.38842 244.5
[M-H]- 552.39192 250.0
[M+NH4]+ 571.43302 244.7
[M+K]+ 592.36236 239.4
[M+H-H2O]+ 536.39646 228.5
[M+HCOO]- 598.39740 242.5
[M+CH3COO]- 612.41305 245.8
[M+Na-2H]- 574.37387 236.8
[M]+ 553.39865 234.7
[M]- 553.39975 234.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe