CID 55860

Brn 5760757

Structural Information

Molecular Formula
C21H25NO
SMILES
CC(C)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)O
InChI
InChI=1S/C21H25NO/c1-13(2)14-5-7-15(8-6-14)20-18-4-3-11-22-21(18)17-10-9-16(23)12-19(17)20/h5-10,12-13,18,20-23H,3-4,11H2,1-2H3/t18-,20-,21+/m0/s1
InChIKey
QLTCRHHUEOZIAU-SESVDKBCSA-N
Compound name
(4aS,5R,9bS)-5-(4-propan-2-ylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.1936 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.200876 175.8
[M+Na]+ 330.182818 181.3
[M-H]- 306.186324 179.6
[M+NH4]+ 325.227423 191.7
[M+K]+ 346.156758 174.2
[M+H-H2O]+ 290.190860 168.0
[M+HCOO]- 352.191801 188.5
[M+CH3COO]- 366.207451 184.8
[M+Na-2H]- 328.168266 175.2
[M]+ 307.19305142 170.4
[M]- 307.19414858 170.4
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

No patent data available for this compound.