PubChemLite - Schembl6443004 (C25H21FN6O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC(=N5)NCC(=O)O

InChI

InChI=1S/C25H21FN6O6/c26-17-7-6-15(22-29-25(38-30-22)28-13-18(33)34)20-19(17)16(12-27-20)21(35)24(37)32-10-8-31(9-11-32)23(36)14-4-2-1-3-5-14/h1-7,12,27H,8-11,13H2,(H,33,34)(H,28,29,30)

InChIKey

QLZWHSZEMCVDEH-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]acetic acid

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]+	521.15791	213.4
[M+Na]+	543.13985	217.4
[M-H]-	519.14335	219.0
[M+NH4]+	538.18445	212.6
[M+K]+	559.11379	213.3
[M+H-H2O]+	503.14789	201.7
[M+HCOO]-	565.14883	222.1
[M+CH3COO]-	579.16448	218.2
[M+Na-2H]-	541.12530	208.8
[M]+	520.15008	211.9
[M]-	520.15118	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15791

213.4

[M+Na]+

543.13985

217.4

[M-H]-

519.14335

219.0

[M+NH4]+

538.18445

212.6

[M+K]+

559.11379

213.3

[M+H-H2O]+

503.14789

201.7

[M+HCOO]-

565.14883

222.1

[M+CH3COO]-

579.16448

218.2

[M+Na-2H]-

541.12530

208.8

[M]+

520.15008

211.9

[M]-

520.15118

211.9

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

Schembl6443004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe