PubChemLite - Chembl105779 (C31H40BrN3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=C3C)C)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C31H40BrN3O4/c1-5-38-27(36)21-39-33-29(24-9-11-26(32)12-10-24)25-13-17-35(18-14-25)31(4)15-19-34(20-16-31)30(37)28-22(2)7-6-8-23(28)3/h6-12,25H,5,13-21H2,1-4H3/b33-29+

InChIKey

LUPDFQMYNBOGLB-XPXRSFDGSA-N

Compound name

ethyl 2-[(Z)-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methylidene]amino]oxyacetate

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]+	598.22748	236.5
[M+Na]+	620.20942	238.4
[M-H]-	596.21292	246.6
[M+NH4]+	615.25402	241.6
[M+K]+	636.18336	227.7
[M+H-H2O]+	580.21746	230.3
[M+HCOO]-	642.21840	244.8
[M+CH3COO]-	656.23405	256.1
[M+Na-2H]-	618.19487	231.5
[M]+	597.21965	251.8
[M]-	597.22075	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.22748

236.5

[M+Na]+

620.20942

238.4

[M-H]-

596.21292

246.6

[M+NH4]+

615.25402

241.6

[M+K]+

636.18336

227.7

[M+H-H2O]+

580.21746

230.3

[M+HCOO]-

642.21840

244.8

[M+CH3COO]-

656.23405

256.1

[M+Na-2H]-

618.19487

231.5

[M]+

597.21965

251.8

[M]-

597.22075

251.8

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

Chembl105779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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