PubChemLite - Schembl6440927 (C25H22FN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22FN5O4/c1-14-13-30(24(33)16-6-4-3-5-7-16)10-11-31(14)25(34)22(32)18-12-27-21-17(8-9-19(26)20(18)21)23-28-15(2)35-29-23/h3-9,12,14,27H,10-11,13H2,1-2H3/t14-/m1/s1

InChIKey

HPYMFKQLCHTTAS-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-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]+	476.17288	211.9
[M+Na]+	498.15482	219.1
[M-H]-	474.15832	218.7
[M+NH4]+	493.19942	214.6
[M+K]+	514.12876	213.4
[M+H-H2O]+	458.16286	199.8
[M+HCOO]-	520.16380	221.3
[M+CH3COO]-	534.17945	218.3
[M+Na-2H]-	496.14027	205.4
[M]+	475.16505	211.4
[M]-	475.16615	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.17288

211.9

[M+Na]+

498.15482

219.1

[M-H]-

474.15832

218.7

[M+NH4]+

493.19942

214.6

[M+K]+

514.12876

213.4

[M+H-H2O]+

458.16286

199.8

[M+HCOO]-

520.16380

221.3

[M+CH3COO]-

534.17945

218.3

[M+Na-2H]-

496.14027

205.4

[M]+

475.16505

211.4

[M]-

475.16615

211.4

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

Schembl6440927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe