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 178.9
[M+Na]+ 344.18592 186.4
[M-H]- 320.18942 180.2
[M+NH4]+ 339.23052 201.6
[M+K]+ 360.15986 172.6
[M+H-H2O]+ 304.19396 172.8
[M+HCOO]- 366.19490 188.6
[M+CH3COO]- 380.21055 187.6
[M+Na-2H]- 342.17137 182.7
[M]+ 321.19615 175.4
[M]- 321.19725 175.4
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.