PubChemLite - Chembl109158 (C27H35BrN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35BrN4O2/c1-19-5-4-6-23(29)24(19)26(33)31-17-13-27(2,14-18-31)32-15-11-21(12-16-32)25(30-34-3)20-7-9-22(28)10-8-20/h4-10,21H,11-18,29H2,1-3H3/b30-25+

InChIKey

SIGNOFGQWWUQJS-QCWLDUFUSA-N

Compound name

(2-amino-6-methylphenyl)-[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-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	221.0
[M+Na]+	549.18356	224.4
[M-H]-	525.18706	231.4
[M+NH4]+	544.22816	228.7
[M+K]+	565.15750	212.3
[M+H-H2O]+	509.19160	215.0
[M+HCOO]-	571.19254	231.5
[M+CH3COO]-	585.20819	246.2
[M+Na-2H]-	547.16901	218.2
[M]+	526.19379	232.4
[M]-	526.19489	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20162

221.0

[M+Na]+

549.18356

224.4

[M-H]-

525.18706

231.4

[M+NH4]+

544.22816

228.7

[M+K]+

565.15750

212.3

[M+H-H2O]+

509.19160

215.0

[M+HCOO]-

571.19254

231.5

[M+CH3COO]-

585.20819

246.2

[M+Na-2H]-

547.16901

218.2

[M]+

526.19379

232.4

[M]-

526.19489

232.4

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

Chembl109158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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