CID 3054018

19-methylstrychnidin-19-ium chloride

Structural Information

Molecular Formula
C22H27N2O
SMILES
C[N+]12CCC34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N(CC[C@@H]6OCC=C5C2)C7=CC=CC=C47
InChI
InChI=1S/C22H27N2O/c1-24-10-8-22-16-4-2-3-5-17(16)23-9-6-18-20(21(22)23)15(12-19(22)24)14(13-24)7-11-25-18/h2-5,7,15,18-21H,6,8-13H2,1H3/q+1/t15-,18-,19-,20-,21-,22?,24?/m0/s1
InChIKey
BZGWGKMQVJRSHS-LGPHHKQWSA-N
Compound name
(4aR,5aS,13aS,15aS,15bR)-6-methyl-2,4a,5,5a,7,8,13a,14,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.21234 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.21962 176.4
[M+Na]+ 358.20156 182.2
[M-H]- 334.20506 180.2
[M+NH4]+ 353.24616 198.1
[M+K]+ 374.17550 169.3
[M+H-H2O]+ 318.20960 168.5
[M+HCOO]- 380.21054 180.2
[M+CH3COO]- 394.22619 183.9
[M+Na-2H]- 356.18701 180.5
[M]+ 335.21179 171.0
[M]- 335.21289 171.0
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.