PubChemLite - 1266212-81-0 (C26H29ClN4O3)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2=CC(=CN=C2)C(=O)NCC3=C(N=CC=C3)N4CCOCC4)Cl

InChI

InChI=1S/C26H29ClN4O3/c1-2-3-11-34-24-7-6-19(15-23(24)27)21-14-22(17-28-16-21)26(32)30-18-20-5-4-8-29-25(20)31-9-12-33-13-10-31/h4-8,14-17H,2-3,9-13,18H2,1H3,(H,30,32)

InChIKey

JPJGFWKHSMUKFO-UHFFFAOYSA-N

Compound name

5-(4-butoxy-3-chlorophenyl)-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]pyridine-3-carboxamide

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]+	481.20008	218.6
[M+Na]+	503.18202	222.4
[M-H]-	479.18552	226.0
[M+NH4]+	498.22662	220.0
[M+K]+	519.15596	216.0
[M+H-H2O]+	463.19006	204.2
[M+HCOO]-	525.19100	227.8
[M+CH3COO]-	539.20665	224.1
[M+Na-2H]-	501.16747	218.7
[M]+	480.19225	219.9
[M]-	480.19335	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20008

218.6

[M+Na]+

503.18202

222.4

[M-H]-

479.18552

226.0

[M+NH4]+

498.22662

220.0

[M+K]+

519.15596

216.0

[M+H-H2O]+

463.19006

204.2

[M+HCOO]-

525.19100

227.8

[M+CH3COO]-

539.20665

224.1

[M+Na-2H]-

501.16747

218.7

[M]+

480.19225

219.9

[M]-

480.19335

219.9

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

1266212-81-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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