CID 90478600

Geissoschizoline methyl chloride

Structural Information

Molecular Formula
C20H29N2O
SMILES
CC[C@@H]1C[N+]2(CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO)C
InChI
InChI=1S/C20H29N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h4-7,13-15,18-19,21,23H,3,8-12H2,1-2H3/q+1/t13-,14+,15+,18+,19+,20-,22?/m1/s1
InChIKey
KLPBFPXTDBCYIG-FNLCLTDESA-N
Compound name
[(1S,9S,10S,11S,12S,17S)-12-ethyl-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.228 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.235276 177.1
[M+Na]+ 336.217218 183.1
[M-H]- 312.220724 176.8
[M+NH4]+ 331.261823 199.5
[M+K]+ 352.191158 170.0
[M+H-H2O]+ 296.225260 171.6
[M+HCOO]- 358.226201 183.9
[M+CH3COO]- 372.241851 185.0
[M+Na-2H]- 334.202666 180.3
[M]+ 313.22745142 171.7
[M]- 313.22854858 171.7
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.