PubChemLite - Terguride (C20H28N4O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C

InChI

InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1

InChIKey

JOAHPSVPXZTVEP-YXJHDRRASA-N

Compound name

3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

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]+	341.23360	182.6
[M+Na]+	363.21554	187.4
[M-H]-	339.21904	184.5
[M+NH4]+	358.26014	198.0
[M+K]+	379.18948	182.4
[M+H-H2O]+	323.22358	173.8
[M+HCOO]-	385.22452	196.9
[M+CH3COO]-	399.24017	191.0
[M+Na-2H]-	361.20099	184.8
[M]+	340.22577	181.4
[M]-	340.22687	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.23360

182.6

[M+Na]+

363.21554

187.4

[M-H]-

339.21904

184.5

[M+NH4]+

358.26014

198.0

[M+K]+

379.18948

182.4

[M+H-H2O]+

323.22358

173.8

[M+HCOO]-

385.22452

196.9

[M+CH3COO]-

399.24017

191.0

[M+Na-2H]-

361.20099

184.8

[M]+

340.22577

181.4

[M]-

340.22687

181.4

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

Terguride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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