PubChemLite - Schembl6442547 (C23H19FN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC=N4)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C23H19FN6O4/c1-13-11-29(22(32)17-4-2-3-7-25-17)8-9-30(13)23(33)20(31)15-10-26-19-14(21-27-12-34-28-21)5-6-16(24)18(15)19/h2-7,10,12-13,26H,8-9,11H2,1H3/t13-/m1/s1

InChIKey

ZVLXCELEQIEKKU-CYBMUJFWSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

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]+	463.15245	205.8
[M+Na]+	485.13439	213.0
[M-H]-	461.13789	211.4
[M+NH4]+	480.17899	207.4
[M+K]+	501.10833	207.3
[M+H-H2O]+	445.14243	193.1
[M+HCOO]-	507.14337	214.6
[M+CH3COO]-	521.15902	212.1
[M+Na-2H]-	483.11984	200.9
[M]+	462.14462	204.8
[M]-	462.14572	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15245

205.8

[M+Na]+

485.13439

213.0

[M-H]-

461.13789

211.4

[M+NH4]+

480.17899

207.4

[M+K]+

501.10833

207.3

[M+H-H2O]+

445.14243

193.1

[M+HCOO]-

507.14337

214.6

[M+CH3COO]-

521.15902

212.1

[M+Na-2H]-

483.11984

200.9

[M]+

462.14462

204.8

[M]-

462.14572

204.8

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

Schembl6442547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe