PubChemLite - Schembl6442509 (C28H21FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC6=CC=CC=C6O5

InChI

InChI=1S/C28H21FN4O4/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)37-26)24-23(20)19(16-30-24)25(34)28(36)33-14-12-32(13-15-33)27(35)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2

InChIKey

LFIWFXWQPVSLIK-UHFFFAOYSA-N

Compound name

1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-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]+	497.16198	214.5
[M+Na]+	519.14392	221.4
[M-H]-	495.14742	223.1
[M+NH4]+	514.18852	218.0
[M+K]+	535.11786	215.1
[M+H-H2O]+	479.15196	202.2
[M+HCOO]-	541.15290	225.1
[M+CH3COO]-	555.16855	221.0
[M+Na-2H]-	517.12937	210.7
[M]+	496.15415	214.0
[M]-	496.15525	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16198

214.5

[M+Na]+

519.14392

221.4

[M-H]-

495.14742

223.1

[M+NH4]+

514.18852

218.0

[M+K]+

535.11786

215.1

[M+H-H2O]+

479.15196

202.2

[M+HCOO]-

541.15290

225.1

[M+CH3COO]-

555.16855

221.0

[M+Na-2H]-

517.12937

210.7

[M]+

496.15415

214.0

[M]-

496.15525

214.0

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

Schembl6442509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe