PubChemLite - Nibr-1282 (C30H37N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3

InChIKey

DDVVRHNNOPQPGB-UHFFFAOYSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-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]+	500.30202	226.4
[M+Na]+	522.28396	225.8
[M-H]-	498.28746	234.0
[M+NH4]+	517.32856	226.5
[M+K]+	538.25790	214.5
[M+H-H2O]+	482.29200	213.8
[M+HCOO]-	544.29294	234.2
[M+CH3COO]-	558.30859	237.2
[M+Na-2H]-	520.26941	225.7
[M]+	499.29419	215.7
[M]-	499.29529	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.30202

226.4

[M+Na]+

522.28396

225.8

[M-H]-

498.28746

234.0

[M+NH4]+

517.32856

226.5

[M+K]+

538.25790

214.5

[M+H-H2O]+

482.29200

213.8

[M+HCOO]-

544.29294

234.2

[M+CH3COO]-

558.30859

237.2

[M+Na-2H]-

520.26941

225.7

[M]+

499.29419

215.7

[M]-

499.29529

215.7

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

Nibr-1282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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