CID 200384

4-ethyl-17-oxo-2,16,19,20-tetrahydrocuraninium chloride

Structural Information

Molecular Formula
C21H25N2O
SMILES
CC[N+]12CCC34[C@@H]1C[C@@H](C(=CC)C2)C(=C3NC5=CC=CC=C45)C=O
InChI
InChI=1S/C21H24N2O/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23/h3,5-8,13,15,19H,4,9-12H2,1-2H3/p+1/t15-,19-,21?,23?/m0/s1
InChIKey
IPBVRFAPNWZMGD-VISWSMLISA-O
Compound name
(11S,17S)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1967 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20398 177.2
[M+Na]+ 344.18592 190.2
[M+NH4]+ 339.23052 190.7
[M+K]+ 360.15986 181.7
[M-H]- 320.18942 179.9
[M+Na-2H]- 342.17137 179.9
[M]+ 321.19615 180.4
[M]- 321.19725 180.4
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.