CID 154699640

Ns00117391

Structural Information

Molecular Formula
C19H22N2O4
SMILES
C1[C@@H]2CC(C[C@H]3[N+]2(C[C@H](C1C3)O)[O-])OC(=O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C19H22N2O4/c22-18-10-21(24)12-5-11(18)6-13(21)8-14(7-12)25-19(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-,21?/m1/s1
InChIKey
HISIYQCTEKKZGZ-KXFXSALQSA-N
Compound name
[(3S,7R,10S)-10-hydroxy-8-oxido-8-azoniatricyclo[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

342.15796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16524 173.5
[M+Na]+ 365.14718 185.5
[M+NH4]+ 360.19178 184.4
[M+K]+ 381.12112 180.5
[M-H]- 341.15068 174.0
[M+Na-2H]- 363.13263 172.4
[M]+ 342.15741 175.3
[M]- 342.15851 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

literature stripe

Patent stripe

No patent data available for this compound.