CID 150203

Compound 20-438

Structural Information

Molecular Formula
C22H27N
SMILES
CCN1CC[C@H]2[C@@H](C1)C3=C([C@@H]2C4=CC=C(C=C4)C)C=C(C=C3)C
InChI
InChI=1S/C22H27N/c1-4-23-12-11-19-21(14-23)18-10-7-16(3)13-20(18)22(19)17-8-5-15(2)6-9-17/h5-10,13,19,21-22H,4,11-12,14H2,1-3H3/t19-,21-,22+/m0/s1
InChIKey
AYJJTPLDSZAGGA-ILWGZMRPSA-N
Compound name
(4aR,5S,9bR)-2-ethyl-7-methyl-5-(4-methylphenyl)-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

305.21436 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.221636 177.4
[M+Na]+ 328.203578 184.7
[M-H]- 304.207084 184.0
[M+NH4]+ 323.248183 195.3
[M+K]+ 344.177518 177.9
[M+H-H2O]+ 288.211620 168.8
[M+HCOO]- 350.212561 193.6
[M+CH3COO]- 364.228211 187.9
[M+Na-2H]- 326.189026 177.3
[M]+ 305.21381142 175.3
[M]- 305.21490858 175.3
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

patents stripe