CID 9823294

Ganstigmine

Structural Information

Molecular Formula
C22H27N3O3
SMILES
CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN(O4)C)C)C
InChI
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1
InChIKey
ZOBDWFRKFSPCRB-UNMCSNQZSA-N
Compound name
[(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-(2-ethylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

905
Patents

381.20523 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.21251 193.7
[M+Na]+ 404.19445 206.0
[M+NH4]+ 399.23905 202.1
[M+K]+ 420.16839 199.1
[M-H]- 380.19795 198.6
[M+Na-2H]- 402.17990 198.2
[M]+ 381.20468 196.9
[M]- 381.20578 196.9
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

patents stripe