PubChemLite - Tnik&map4k4-in-2 (C27H30FN7O)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=NC(=C1C2=NC=C(N2)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H30FN7O/c1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34/h4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36)

InChIKey

ZVDNXHUSIKGTSF-UHFFFAOYSA-N

Compound name

2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-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]+	488.25685	215.9
[M+Na]+	510.23879	221.5
[M-H]-	486.24229	222.7
[M+NH4]+	505.28339	217.0
[M+K]+	526.21273	212.4
[M+H-H2O]+	470.24683	201.4
[M+HCOO]-	532.24777	227.0
[M+CH3COO]-	546.26342	221.1
[M+Na-2H]-	508.22424	209.8
[M]+	487.24902	212.2
[M]-	487.25012	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.25685

215.9

[M+Na]+

510.23879

221.5

[M-H]-

486.24229

222.7

[M+NH4]+

505.28339

217.0

[M+K]+

526.21273

212.4

[M+H-H2O]+

470.24683

201.4

[M+HCOO]-

532.24777

227.0

[M+CH3COO]-

546.26342

221.1

[M+Na-2H]-

508.22424

209.8

[M]+

487.24902

212.2

[M]-

487.25012

212.2

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

Tnik&map4k4-in-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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