CID 491773

Chembl536288

Structural Information

Molecular Formula
C28H45N3O2
SMILES
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CCCCCCC3=CC=CC=C3)CC(C)C
InChI
InChI=1S/C28H45N3O2/c1-4-5-19-31-26(32)25(22-23(2)3)29-27(33)28(31)16-20-30(21-17-28)18-12-7-6-9-13-24-14-10-8-11-15-24/h8,10-11,14-15,23,25H,4-7,9,12-13,16-22H2,1-3H3,(H,29,33)
InChIKey
FDWPPSXZXOZKJQ-UHFFFAOYSA-N
Compound name
1-butyl-3-(2-methylpropyl)-9-(6-phenylhexyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

455.35117 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.35845 220.6
[M+Na]+ 478.34039 221.1
[M-H]- 454.34389 220.7
[M+NH4]+ 473.38499 226.3
[M+K]+ 494.31433 214.0
[M+H-H2O]+ 438.34843 208.5
[M+HCOO]- 500.34937 226.9
[M+CH3COO]- 514.36502 235.0
[M+Na-2H]- 476.32584 215.1
[M]+ 455.35062 216.2
[M]- 455.35172 216.2
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