CID 3086982

Cis-2,3,4,4a,5,6,11,11a-octahydro-2-ethyl-1h-pyrido(4,3-b)carbazole (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H22N2
SMILES
CCN1CC[C@@H]2CC3=C(C[C@@H]2C1)C4=CC=CC=C4N3
InChI
InChI=1S/C17H22N2/c1-2-19-8-7-12-10-17-15(9-13(12)11-19)14-5-3-4-6-16(14)18-17/h3-6,12-13,18H,2,7-11H2,1H3/t12-,13-/m1/s1
InChIKey
OFPVHEBDBWARHX-CHWSQXEVSA-N
Compound name
(4aR,11aS)-2-ethyl-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.18558 160.2
[M+Na]+ 277.16752 167.5
[M-H]- 253.17102 161.6
[M+NH4]+ 272.21212 178.8
[M+K]+ 293.14146 160.6
[M+H-H2O]+ 237.17556 151.9
[M+HCOO]- 299.17650 173.7
[M+CH3COO]- 313.19215 170.4
[M+Na-2H]- 275.15297 164.3
[M]+ 254.17775 155.8
[M]- 254.17885 155.8
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.