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 169.8
[M+Na]+ 350.19646 174.3
[M-H]- 326.19996 165.0
[M+NH4]+ 345.24106 193.2
[M+K]+ 366.17040 161.1
[M+H-H2O]+ 310.20450 163.4
[M+HCOO]- 372.20544 168.7
[M+CH3COO]- 386.22109 176.0
[M+Na-2H]- 348.18191 175.2
[M]+ 327.20669 167.4
[M]- 327.20779 167.4
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.