PubChemLite - Chembl61536 (C32H40N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H40N4O2/c1-25-14-21-36(38)26(2)30(25)31(37)33-22-17-32(3,18-23-33)34-19-15-29(16-20-34)35(28-12-8-5-9-13-28)24-27-10-6-4-7-11-27/h4-14,21,29H,15-20,22-24H2,1-3H3

InChIKey

YFEPUDFZMYDTMF-UHFFFAOYSA-N

Compound name

[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-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]+	513.32238	231.4
[M+Na]+	535.30432	229.9
[M-H]-	511.30782	239.8
[M+NH4]+	530.34892	232.2
[M+K]+	551.27826	218.6
[M+H-H2O]+	495.31236	219.1
[M+HCOO]-	557.31330	239.7
[M+CH3COO]-	571.32895	240.3
[M+Na-2H]-	533.28977	229.1
[M]+	512.31455	220.8
[M]-	512.31565	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.32238

231.4

[M+Na]+

535.30432

229.9

[M-H]-

511.30782

239.8

[M+NH4]+

530.34892

232.2

[M+K]+

551.27826

218.6

[M+H-H2O]+

495.31236

219.1

[M+HCOO]-

557.31330

239.7

[M+CH3COO]-

571.32895

240.3

[M+Na-2H]-

533.28977

229.1

[M]+

512.31455

220.8

[M]-

512.31565

220.8

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

Chembl61536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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