PubChemLite - Chembl106767 (C27H34BrN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34BrN3O3/c1-19-5-4-6-23(32)24(19)26(33)30-17-13-27(2,14-18-30)31-15-11-21(12-16-31)25(29-34-3)20-7-9-22(28)10-8-20/h4-10,21,32H,11-18H2,1-3H3/b29-25+

InChIKey

JLFLNZCJUVHUGI-XLVZBRSZSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2-hydroxy-6-methylphenyl)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]+	528.18562	220.4
[M+Na]+	550.16756	223.9
[M-H]-	526.17106	230.1
[M+NH4]+	545.21216	227.9
[M+K]+	566.14150	212.3
[M+H-H2O]+	510.17560	215.0
[M+HCOO]-	572.17654	229.3
[M+CH3COO]-	586.19219	241.8
[M+Na-2H]-	548.15301	217.6
[M]+	527.17779	232.9
[M]-	527.17889	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.18562

220.4

[M+Na]+

550.16756

223.9

[M-H]-

526.17106

230.1

[M+NH4]+

545.21216

227.9

[M+K]+

566.14150

212.3

[M+H-H2O]+

510.17560

215.0

[M+HCOO]-

572.17654

229.3

[M+CH3COO]-

586.19219

241.8

[M+Na-2H]-

548.15301

217.6

[M]+

527.17779

232.9

[M]-

527.17889

232.9

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

Chembl106767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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