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]+ 314.23528 177.1
[M+Na]+ 336.21722 183.1
[M-H]- 312.22072 176.8
[M+NH4]+ 331.26182 199.5
[M+K]+ 352.19116 170.0
[M+H-H2O]+ 296.22526 171.6
[M+HCOO]- 358.22620 183.9
[M+CH3COO]- 372.24185 185.0
[M+Na-2H]- 334.20267 180.3
[M]+ 313.22745 171.7
[M]- 313.22855 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.