PubChemLite - Schembl6442596 (C26H24FN7O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)CNC1=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/C26H24FN7O5/c1-28-19(35)14-30-26-31-23(32-39-26)16-7-8-18(27)20-17(13-29-21(16)20)22(36)25(38)34-11-9-33(10-12-34)24(37)15-5-3-2-4-6-15/h2-8,13,29H,9-12,14H2,1H3,(H,28,35)(H,30,31,32)

InChIKey

ROTURKVFGHNVKQ-UHFFFAOYSA-N

Compound name

2-[[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]amino]-N-methylacetamide

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]+	534.18958	218.6
[M+Na]+	556.17152	222.1
[M-H]-	532.17502	225.4
[M+NH4]+	551.21612	217.9
[M+K]+	572.14546	217.8
[M+H-H2O]+	516.17956	206.3
[M+HCOO]-	578.18050	229.4
[M+CH3COO]-	592.19615	223.3
[M+Na-2H]-	554.15697	214.8
[M]+	533.18175	217.2
[M]-	533.18285	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.18958

218.6

[M+Na]+

556.17152

222.1

[M-H]-

532.17502

225.4

[M+NH4]+

551.21612

217.9

[M+K]+

572.14546

217.8

[M+H-H2O]+

516.17956

206.3

[M+HCOO]-

578.18050

229.4

[M+CH3COO]-

592.19615

223.3

[M+Na-2H]-

554.15697

214.8

[M]+

533.18175

217.2

[M]-

533.18285

217.2

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

Schembl6442596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe