PubChemLite - Nsc127493 (C23H28N2O3)

Structural Information

Molecular Formula

SMILES

C[N+]12CCC34C1(CC5C6C3[N+](C(=O)CC6OCC=C5C2)(C7=CC=CC=C47)C)O

InChI

InChI=1S/C23H28N2O3/c1-24-9-8-22-16-5-3-4-6-17(16)25(2)19(26)11-18-20(21(22)25)15(12-23(22,24)27)14(13-24)7-10-28-18/h3-7,15,18,20-21,27H,8-13H2,1-2H3/q+2

InChIKey

UHPKVXPIJLPEII-UHFFFAOYSA-N

Compound name

5a-hydroxy-6,13-dimethyl-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6,13-diium-14-one

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]+	381.21728	186.9
[M+Na]+	403.19922	194.2
[M-H]-	379.20272	190.1
[M+NH4]+	398.24382	209.2
[M+K]+	419.17316	175.8
[M+H-H2O]+	363.20726	179.8
[M+HCOO]-	425.20820	188.5
[M+CH3COO]-	439.22385	193.5
[M+Na-2H]-	401.18467	194.1
[M]+	380.20945	182.1
[M]-	380.21055	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.21728

186.9

[M+Na]+

403.19922

194.2

[M-H]-

379.20272

190.1

[M+NH4]+

398.24382

209.2

[M+K]+

419.17316

175.8

[M+H-H2O]+

363.20726

179.8

[M+HCOO]-

425.20820

188.5

[M+CH3COO]-

439.22385

193.5

[M+Na-2H]-

401.18467

194.1

[M]+

380.20945

182.1

[M]-

380.21055

182.1

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

Nsc127493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe