PubChemLite - Chembl443999 (C27H35BrN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

GXJXVSDXVMSAIP-QCWLDUFUSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2-methylpyridin-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	220.0
[M+Na]+	549.18356	223.4
[M-H]-	525.18706	229.4
[M+NH4]+	544.22816	226.8
[M+K]+	565.15750	211.5
[M+H-H2O]+	509.19160	213.7
[M+HCOO]-	571.19254	229.1
[M+CH3COO]-	585.20819	243.0
[M+Na-2H]-	547.16901	218.4
[M]+	526.19379	233.0
[M]-	526.19489	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20162

220.0

[M+Na]+

549.18356

223.4

[M-H]-

525.18706

229.4

[M+NH4]+

544.22816

226.8

[M+K]+

565.15750

211.5

[M+H-H2O]+

509.19160

213.7

[M+HCOO]-

571.19254

229.1

[M+CH3COO]-

585.20819

243.0

[M+Na-2H]-

547.16901

218.4

[M]+

526.19379

233.0

[M]-

526.19489

233.0

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

Chembl443999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe