PubChemLite - Chembl2315668 (C25H25FN4O5)

Structural Information

Molecular Formula

SMILES

COCCNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H25FN4O5/c1-35-14-9-27-23(32)17-7-8-19(26)20-18(15-28-21(17)20)22(31)25(34)30-12-10-29(11-13-30)24(33)16-5-3-2-4-6-16/h2-8,15,28H,9-14H2,1H3,(H,27,32)

InChIKey

VQOFGNDNCUQAEQ-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methoxyethyl)-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]+	481.18818	211.3
[M+Na]+	503.17012	214.5
[M-H]-	479.17362	215.0
[M+NH4]+	498.21472	215.3
[M+K]+	519.14406	209.4
[M+H-H2O]+	463.17816	199.3
[M+HCOO]-	525.17910	222.8
[M+CH3COO]-	539.19475	236.6
[M+Na-2H]-	501.15557	207.6
[M]+	480.18035	209.4
[M]-	480.18145	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.18818

211.3

[M+Na]+

503.17012

214.5

[M-H]-

479.17362

215.0

[M+NH4]+

498.21472

215.3

[M+K]+

519.14406

209.4

[M+H-H2O]+

463.17816

199.3

[M+HCOO]-

525.17910

222.8

[M+CH3COO]-

539.19475

236.6

[M+Na-2H]-

501.15557

207.6

[M]+

480.18035

209.4

[M]-

480.18145

209.4

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

Chembl2315668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe