CID 491774

E913

Structural Information

Molecular Formula
C28H41N3O4
SMILES
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC4=C(C=C3)OCCO4)CC5CCCCC5
InChI
InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
InChIKey
VBONNDPACFTZMX-UHFFFAOYSA-N
Compound name
1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

483.3097 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.31698 226.5
[M+Na]+ 506.29892 236.6
[M+NH4]+ 501.34352 233.0
[M+K]+ 522.27286 227.2
[M-H]- 482.30242 233.4
[M+Na-2H]- 504.28437 228.3
[M]+ 483.30915 229.7
[M]- 483.31025 229.7
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