CID 10117348

Schembl6012507

Structural Information

Molecular Formula
C27H41N3O3
SMILES
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC)CC4CCCCC4
InChI
InChI=1S/C27H41N3O3/c1-3-4-16-30-25(31)24(19-21-8-6-5-7-9-21)28-26(32)27(30)14-17-29(18-15-27)20-22-10-12-23(33-2)13-11-22/h10-13,21,24H,3-9,14-20H2,1-2H3,(H,28,32)
InChIKey
KSJFBUQQDKCVSE-UHFFFAOYSA-N
Compound name
1-butyl-3-(cyclohexylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

455.3148 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.32208 219.5
[M+Na]+ 478.30402 219.5
[M-H]- 454.30752 222.4
[M+NH4]+ 473.34862 224.3
[M+K]+ 494.27796 212.8
[M+H-H2O]+ 438.31206 205.8
[M+HCOO]- 500.31300 223.9
[M+CH3COO]- 514.32865 232.1
[M+Na-2H]- 476.28947 213.8
[M]+ 455.31425 210.0
[M]- 455.31535 210.0
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