PubChemLite - Chembl2315367 (C26H22FN5O5)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=C1)NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

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

InChIKey

OVXDQOLMORJYCT-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(3-methyl-1,2-oxazol-5-yl)-1H-indole-7-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]+	504.16778	214.4
[M+Na]+	526.14972	219.0
[M-H]-	502.15322	222.2
[M+NH4]+	521.19432	216.5
[M+K]+	542.12366	214.6
[M+H-H2O]+	486.15776	202.8
[M+HCOO]-	548.15870	225.4
[M+CH3COO]-	562.17435	220.3
[M+Na-2H]-	524.13517	209.0
[M]+	503.15995	213.0
[M]-	503.16105	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.16778

214.4

[M+Na]+

526.14972

219.0

[M-H]-

502.15322

222.2

[M+NH4]+

521.19432

216.5

[M+K]+

542.12366

214.6

[M+H-H2O]+

486.15776

202.8

[M+HCOO]-

548.15870

225.4

[M+CH3COO]-

562.17435

220.3

[M+Na-2H]-

524.13517

209.0

[M]+

503.15995

213.0

[M]-

503.16105

213.0

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

Chembl2315367

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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