PubChemLite - Ns00117377 (C19H22N2O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2CC(C[C@H]3N2C[C@H](C1C3)O)OC(=O)C4=CNC5=C4C=C(C=C5)O

InChI

InChI=1S/C19H22N2O4/c22-13-1-2-17-15(7-13)16(8-20-17)19(24)25-14-5-11-3-10-4-12(6-14)21(11)9-18(10)23/h1-2,7-8,10-12,14,18,20,22-23H,3-6,9H2/t10?,11-,12+,14?,18-/m1/s1

InChIKey

GQVSIRWNARNIIA-HGBKZWNCSA-N

Compound name

[(3S,7R,10S)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 5-hydroxy-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]+	343.16524	171.5
[M+Na]+	365.14718	174.8
[M-H]-	341.15068	168.1
[M+NH4]+	360.19178	187.1
[M+K]+	381.12112	169.6
[M+H-H2O]+	325.15522	163.7
[M+HCOO]-	387.15616	174.3
[M+CH3COO]-	401.17181	178.0
[M+Na-2H]-	363.13263	176.2
[M]+	342.15741	170.5
[M]-	342.15851	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.16524

171.5

[M+Na]+

365.14718

174.8

[M-H]-

341.15068

168.1

[M+NH4]+

360.19178

187.1

[M+K]+

381.12112

169.6

[M+H-H2O]+

325.15522

163.7

[M+HCOO]-

387.15616

174.3

[M+CH3COO]-

401.17181

178.0

[M+Na-2H]-

363.13263

176.2

[M]+

342.15741

170.5

[M]-

342.15851

170.5

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

Ns00117377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe