PubChemLite - Chembl2315366 (C27H25FN6O4)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC=N1)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/C27H25FN6O4/c1-2-34-21(10-11-30-34)31-25(36)18-8-9-20(28)22-19(16-29-23(18)22)24(35)27(38)33-14-12-32(13-15-33)26(37)17-6-4-3-5-7-17/h3-11,16,29H,2,12-15H2,1H3,(H,31,36)

InChIKey

WUIJAGIHUPVVAP-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2-ethylpyrazol-3-yl)-4-fluoro-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]+	517.19942	218.0
[M+Na]+	539.18136	221.9
[M-H]-	515.18486	223.8
[M+NH4]+	534.22596	219.5
[M+K]+	555.15530	215.6
[M+H-H2O]+	499.18940	205.3
[M+HCOO]-	561.19034	228.1
[M+CH3COO]-	575.20599	222.8
[M+Na-2H]-	537.16681	212.1
[M]+	516.19159	215.4
[M]-	516.19269	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.19942

218.0

[M+Na]+

539.18136

221.9

[M-H]-

515.18486

223.8

[M+NH4]+

534.22596

219.5

[M+K]+

555.15530

215.6

[M+H-H2O]+

499.18940

205.3

[M+HCOO]-

561.19034

228.1

[M+CH3COO]-

575.20599

222.8

[M+Na-2H]-

537.16681

212.1

[M]+

516.19159

215.4

[M]-

516.19269

215.4

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

Chembl2315366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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