CID 21724486

Dtxsid401104405

Structural Information

Molecular Formula
C22H29N3O3
SMILES
CC[C@]1(CCCN2[C@@H]1C3=C(CC2)C4=CC=CC=C4N3)CC(=NO)C(=O)OCC
InChI
InChI=1S/C22H29N3O3/c1-3-22(14-18(24-27)21(26)28-4-2)11-7-12-25-13-10-16-15-8-5-6-9-17(15)23-19(16)20(22)25/h5-6,8-9,20,23,27H,3-4,7,10-14H2,1-2H3/t20-,22+/m1/s1
InChIKey
MFYCQYKHMWOTBY-IRLDBZIGSA-N
Compound name
ethyl 3-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxyiminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.2209 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.22818 193.9
[M+Na]+ 406.21012 203.0
[M+NH4]+ 401.25472 201.7
[M+K]+ 422.18406 196.4
[M-H]- 382.21362 194.6
[M+Na-2H]- 404.19557 195.7
[M]+ 383.22035 195.1
[M]- 383.22145 195.1
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.