PubChemLite - Schembl6443080 (C26H25FN6O4)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=NC(=NO1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H25FN6O4/c1-31(2)15-20-29-24(30-37-20)17-8-9-19(27)21-18(14-28-22(17)21)23(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16/h3-9,14,28H,10-13,15H2,1-2H3

InChIKey

MCCLGRGESUNUBW-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]-4-fluoro-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]+	505.19942	216.4
[M+Na]+	527.18136	221.4
[M-H]-	503.18486	224.1
[M+NH4]+	522.22596	217.9
[M+K]+	543.15530	217.0
[M+H-H2O]+	487.18940	203.7
[M+HCOO]-	549.19034	227.1
[M+CH3COO]-	563.20599	222.2
[M+Na-2H]-	525.16681	211.0
[M]+	504.19159	216.5
[M]-	504.19269	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19942

216.4

[M+Na]+

527.18136

221.4

[M-H]-

503.18486

224.1

[M+NH4]+

522.22596

217.9

[M+K]+

543.15530

217.0

[M+H-H2O]+

487.18940

203.7

[M+HCOO]-

549.19034

227.1

[M+CH3COO]-

563.20599

222.2

[M+Na-2H]-

525.16681

211.0

[M]+

504.19159

216.5

[M]-

504.19269

216.5

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

Schembl6443080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe