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]+ 308.20088 175.8
[M+Na]+ 330.18282 181.3
[M-H]- 306.18632 179.6
[M+NH4]+ 325.22742 191.7
[M+K]+ 346.15676 174.2
[M+H-H2O]+ 290.19086 168.0
[M+HCOO]- 352.19180 188.5
[M+CH3COO]- 366.20745 184.8
[M+Na-2H]- 328.16827 175.2
[M]+ 307.19305 170.4
[M]- 307.19415 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.