PubChemLite - Schembl6441468 (C23H20FN7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20FN7O4/c1-12-11-30(21(33)16-4-2-3-7-26-16)8-9-31(12)22(34)19(32)14-10-27-18-13(5-6-15(24)17(14)18)20-28-23(25)35-29-20/h2-7,10,12,27H,8-9,11H2,1H3,(H2,25,28,29)/t12-/m1/s1

InChIKey

JIVZEBKNFFTSCW-GFCCVEGCSA-N

Compound name

1-[7-(5-amino-1,2,4-oxadiazol-3-yl)-4-fluoro-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]+	478.16335	209.9
[M+Na]+	500.14529	217.0
[M-H]-	476.14879	215.6
[M+NH4]+	495.18989	210.7
[M+K]+	516.11923	211.2
[M+H-H2O]+	460.15333	197.6
[M+HCOO]-	522.15427	219.2
[M+CH3COO]-	536.16992	215.8
[M+Na-2H]-	498.13074	204.7
[M]+	477.15552	208.0
[M]-	477.15662	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16335

209.9

[M+Na]+

500.14529

217.0

[M-H]-

476.14879

215.6

[M+NH4]+

495.18989

210.7

[M+K]+

516.11923

211.2

[M+H-H2O]+

460.15333

197.6

[M+HCOO]-

522.15427

219.2

[M+CH3COO]-

536.16992

215.8

[M+Na-2H]-

498.13074

204.7

[M]+

477.15552

208.0

[M]-

477.15662

208.0

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

Schembl6441468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe