Ns00117391 (C19H22N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.165236	168.9
[M+Na]+	365.147178	171.2
[M-H]-	341.150684	165.3
[M+NH4]+	360.191783	185.7
[M+K]+	381.121118	161.0
[M+H-H2O]+	325.155220	164.3
[M+HCOO]-	387.156161	172.0
[M+CH3COO]-	401.171811	201.8
[M+Na-2H]-	363.132626	177.3
[M]+	342.15741142	165.1
[M]-	342.15850858	165.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.165236

168.9

[M+Na]+

365.147178

171.2

[M-H]-

341.150684

165.3

[M+NH4]+

360.191783

185.7

[M+K]+

381.121118

161.0

[M+H-H2O]+

325.155220

164.3

[M+HCOO]-

387.156161

172.0

[M+CH3COO]-

401.171811

201.8

[M+Na-2H]-

363.132626

177.3

[M]+

342.15741142

165.1

[M]-

342.15850858

165.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe