CID 3077289

1-oxa-3-aza-8-azoniaspiro(4.5)decane, 3-methyl-4-methylene-2-oxo-8,8-bis(3-phenylpropyl)-, iodide

Structural Information

Molecular Formula
C27H35N2O2
SMILES
CN1C(=C)C2(CC[N+](CC2)(CCCC3=CC=CC=C3)CCCC4=CC=CC=C4)OC1=O
InChI
InChI=1S/C27H35N2O2/c1-23-27(31-26(30)28(23)2)17-21-29(22-18-27,19-9-15-24-11-5-3-6-12-24)20-10-16-25-13-7-4-8-14-25/h3-8,11-14H,1,9-10,15-22H2,2H3/q+1
InChIKey
MIKNNYNDTYTSKU-UHFFFAOYSA-N
Compound name
3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

419.26987 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.27715 208.5
[M+Na]+ 442.25909 212.3
[M-H]- 418.26259 216.7
[M+NH4]+ 437.30369 219.6
[M+K]+ 458.23303 200.7
[M+H-H2O]+ 402.26713 199.1
[M+HCOO]- 464.26807 221.2
[M+CH3COO]- 478.28372 218.0
[M+Na-2H]- 440.24454 209.4
[M]+ 419.26932 203.9
[M]- 419.27042 203.9
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.