PubChemLite - Schembl6444203 (C26H22FN5O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CN=C(N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H22FN5O5/c1-37-26(36)19-14-29-23(30-19)16-7-8-18(27)20-17(13-28-21(16)20)22(33)25(35)32-11-9-31(10-12-32)24(34)15-5-3-2-4-6-15/h2-8,13-14,28H,9-12H2,1H3,(H,29,30)

InChIKey

RQEMWJMCTZISCH-UHFFFAOYSA-N

Compound name

methyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylate

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]+	504.16778	213.7
[M+Na]+	526.14972	218.3
[M-H]-	502.15322	218.4
[M+NH4]+	521.19432	215.3
[M+K]+	542.12366	212.1
[M+H-H2O]+	486.15776	201.7
[M+HCOO]-	548.15870	221.7
[M+CH3COO]-	562.17435	218.6
[M+Na-2H]-	524.13517	206.9
[M]+	503.15995	210.9
[M]-	503.16105	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.16778

213.7

[M+Na]+

526.14972

218.3

[M-H]-

502.15322

218.4

[M+NH4]+

521.19432

215.3

[M+K]+

542.12366

212.1

[M+H-H2O]+

486.15776

201.7

[M+HCOO]-

548.15870

221.7

[M+CH3COO]-

562.17435

218.6

[M+Na-2H]-

524.13517

206.9

[M]+

503.15995

210.9

[M]-

503.16105

210.9

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

Schembl6444203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe