PubChemLite - Chembl2315649 (C27H23FN4O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NCC5=CC=CO5

InChI

InChI=1S/C27H23FN4O5/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34)

InChIKey

SJYYWOHFYBEUAZ-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(furan-2-ylmethyl)-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]+	503.17253	214.5
[M+Na]+	525.15447	217.8
[M-H]-	501.15797	222.8
[M+NH4]+	520.19907	217.7
[M+K]+	541.12841	213.5
[M+H-H2O]+	485.16251	203.1
[M+HCOO]-	547.16345	226.5
[M+CH3COO]-	561.17910	220.3
[M+Na-2H]-	523.13992	209.4
[M]+	502.16470	212.4
[M]-	502.16580	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17253

214.5

[M+Na]+

525.15447

217.8

[M-H]-

501.15797

222.8

[M+NH4]+

520.19907

217.7

[M+K]+

541.12841

213.5

[M+H-H2O]+

485.16251

203.1

[M+HCOO]-

547.16345

226.5

[M+CH3COO]-

561.17910

220.3

[M+Na-2H]-

523.13992

209.4

[M]+

502.16470

212.4

[M]-

502.16580

212.4

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

Chembl2315649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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