CID 171364939

Nbeta-methylnorajmaline

Structural Information

Molecular Formula
C20H27N2O2
SMILES
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)[N+]3([C@@H]1O)C)C6=CC=CC=C6N4
InChI
InChI=1S/C20H27N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21-17)9-15(16(11)18(20)23)22(14,2)19(10)24/h4-7,10-11,14-19,21,23-24H,3,8-9H2,1-2H3/q+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+,22?/m0/s1
InChIKey
JZAZLBSWQUUXFV-KPWAWLCZSA-N
Compound name
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-15-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.20724 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.21452 172.8
[M+Na]+ 350.19646 183.6
[M+NH4]+ 345.24106 187.2
[M+K]+ 366.17040 176.9
[M-H]- 326.19996 172.6
[M+Na-2H]- 348.18191 168.8
[M]+ 327.20669 174.8
[M]- 327.20779 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.