PubChemLite - Chembl187941 (C23H34N6O2)

Structural Information

Molecular Formula

SMILES

CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)NC3=CC=CC=C3C4=NNN=N4

InChI

InChI=1S/C23H34N6O2/c1-3-15(4-2)14-31-23(30)21-12-17-11-18(10-9-16(17)13-24-21)25-20-8-6-5-7-19(20)22-26-28-29-27-22/h5-8,15-18,21,24-25H,3-4,9-14H2,1-2H3,(H,26,27,28,29)/t16-,17+,18-,21-/m0/s1

InChIKey

KQDBQKHPLFHNIW-NYUBLWNDSA-N

Compound name

2-ethylbutyl (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)anilino]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-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]+	427.28160	204.5
[M+Na]+	449.26354	204.9
[M-H]-	425.26704	204.0
[M+NH4]+	444.30814	207.5
[M+K]+	465.23748	198.1
[M+H-H2O]+	409.27158	191.9
[M+HCOO]-	471.27252	210.4
[M+CH3COO]-	485.28817	207.8
[M+Na-2H]-	447.24899	201.4
[M]+	426.27377	196.9
[M]-	426.27487	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28160

204.5

[M+Na]+

449.26354

204.9

[M-H]-

425.26704

204.0

[M+NH4]+

444.30814

207.5

[M+K]+

465.23748

198.1

[M+H-H2O]+

409.27158

191.9

[M+HCOO]-

471.27252

210.4

[M+CH3COO]-

485.28817

207.8

[M+Na-2H]-

447.24899

201.4

[M]+

426.27377

196.9

[M]-

426.27487

196.9

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

Chembl187941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe