PubChemLite - Schembl2966674 (C26H26ClN7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1NC(=O)C2=NC=CN=C2)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C26H26ClN7O/c1-19-21(18-32-12-14-33(15-13-32)25-4-2-3-9-30-25)16-24(20-5-7-22(27)8-6-20)34(19)31-26(35)23-17-28-10-11-29-23/h2-11,16-17H,12-15,18H2,1H3,(H,31,35)

InChIKey

RPJZDBLKEVGDHE-UHFFFAOYSA-N

Compound name

N-[5-(4-chlorophenyl)-2-methyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]pyrrol-1-yl]pyrazine-2-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]+	488.19603	217.4
[M+Na]+	510.17797	222.9
[M-H]-	486.18147	224.3
[M+NH4]+	505.22257	217.3
[M+K]+	526.15191	213.0
[M+H-H2O]+	470.18601	201.0
[M+HCOO]-	532.18695	224.7
[M+CH3COO]-	546.20260	222.1
[M+Na-2H]-	508.16342	215.6
[M]+	487.18820	215.2
[M]-	487.18930	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.19603

217.4

[M+Na]+

510.17797

222.9

[M-H]-

486.18147

224.3

[M+NH4]+

505.22257

217.3

[M+K]+

526.15191

213.0

[M+H-H2O]+

470.18601

201.0

[M+HCOO]-

532.18695

224.7

[M+CH3COO]-

546.20260

222.1

[M+Na-2H]-

508.16342

215.6

[M]+

487.18820

215.2

[M]-

487.18930

215.2

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

Schembl2966674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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