CID 86580491

Ns00117900

Structural Information

Molecular Formula
C19H22N2O3
SMILES
C1[C@@H]2CC(C[C@H]3N2CC(C1C3)O)OC(=O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11?,12-,13+,14?,18?
InChIKey
MLWGAEVSWJXOQJ-FVLPDPDASA-N
Compound name
[(3S,7R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 167.8
[M+Na]+ 349.15228 170.8
[M-H]- 325.15578 165.3
[M+NH4]+ 344.19688 184.5
[M+K]+ 365.12622 165.4
[M+H-H2O]+ 309.16032 159.3
[M+HCOO]- 371.16126 172.0
[M+CH3COO]- 385.17691 174.7
[M+Na-2H]- 347.13773 173.1
[M]+ 326.16251 166.4
[M]- 326.16361 166.4
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.