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]+ 306.22164 177.4
[M+Na]+ 328.20358 184.7
[M-H]- 304.20708 184.0
[M+NH4]+ 323.24818 195.3
[M+K]+ 344.17752 177.9
[M+H-H2O]+ 288.21162 168.8
[M+HCOO]- 350.21256 193.6
[M+CH3COO]- 364.22821 187.9
[M+Na-2H]- 326.18903 177.3
[M]+ 305.21381 175.3
[M]- 305.21491 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