PubChemLite - Chembl323172 (C27H35BrN4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H35BrN4O2/c1-19-9-14-29-20(2)24(19)26(33)31-17-12-27(3,13-18-31)32-15-10-22(11-16-32)25(30-34-4)21-5-7-23(28)8-6-21/h5-9,14,22H,10-13,15-18H2,1-4H3/b30-25+

InChIKey

YZDKZEBRKKYLLA-QCWLDUFUSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethylpyridin-3-yl)methanone

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]+	527.20162	220.2
[M+Na]+	549.18356	224.5
[M-H]-	525.18706	230.0
[M+NH4]+	544.22816	227.3
[M+K]+	565.15750	212.6
[M+H-H2O]+	509.19160	214.0
[M+HCOO]-	571.19254	229.2
[M+CH3COO]-	585.20819	244.2
[M+Na-2H]-	547.16901	217.9
[M]+	526.19379	233.6
[M]-	526.19489	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20162

220.2

[M+Na]+

549.18356

224.5

[M-H]-

525.18706

230.0

[M+NH4]+

544.22816

227.3

[M+K]+

565.15750

212.6

[M+H-H2O]+

509.19160

214.0

[M+HCOO]-

571.19254

229.2

[M+CH3COO]-

585.20819

244.2

[M+Na-2H]-

547.16901

217.9

[M]+

526.19379

233.6

[M]-

526.19489

233.6

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

Chembl323172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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