PubChemLite - Schembl2971863 (C27H27FN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27FN6O/c1-20-22(19-32-13-15-33(16-14-32)24-9-7-23(28)8-10-24)17-26(21-5-3-2-4-6-21)34(20)31-27(35)25-18-29-11-12-30-25/h2-12,17-18H,13-16,19H2,1H3,(H,31,35)

InChIKey

MCDLIEHCNQZRPV-UHFFFAOYSA-N

Compound name

N-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-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]+	471.23030	215.2
[M+Na]+	493.21224	220.0
[M-H]-	469.21574	222.4
[M+NH4]+	488.25684	216.3
[M+K]+	509.18618	210.5
[M+H-H2O]+	453.22028	198.9
[M+HCOO]-	515.22122	227.4
[M+CH3COO]-	529.23687	220.3
[M+Na-2H]-	491.19769	212.9
[M]+	470.22247	209.9
[M]-	470.22357	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.23030

215.2

[M+Na]+

493.21224

220.0

[M-H]-

469.21574

222.4

[M+NH4]+

488.25684

216.3

[M+K]+

509.18618

210.5

[M+H-H2O]+

453.22028

198.9

[M+HCOO]-

515.22122

227.4

[M+CH3COO]-

529.23687

220.3

[M+Na-2H]-

491.19769

212.9

[M]+

470.22247

209.9

[M]-

470.22357

209.9

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

Schembl2971863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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