PubChemLite - Schembl6442383 (C24H21FN4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)/C=N/OCC(=O)O

InChI

InChI=1S/C24H21FN4O6/c25-18-7-6-16(12-27-35-14-19(30)31)21-20(18)17(13-26-21)22(32)24(34)29-10-8-28(9-11-29)23(33)15-4-2-1-3-5-15/h1-7,12-13,26H,8-11,14H2,(H,30,31)/b27-12+

InChIKey

UTTBCWYHDSHISR-KKMKTNMSSA-N

Compound name

2-[(E)-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]methylideneamino]oxyacetic 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]+	481.15178	207.9
[M+Na]+	503.13372	211.5
[M-H]-	479.13722	211.8
[M+NH4]+	498.17832	211.6
[M+K]+	519.10766	206.9
[M+H-H2O]+	463.14176	196.0
[M+HCOO]-	525.14270	220.0
[M+CH3COO]-	539.15835	235.5
[M+Na-2H]-	501.11917	205.1
[M]+	480.14395	206.4
[M]-	480.14505	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15178

207.9

[M+Na]+

503.13372

211.5

[M-H]-

479.13722

211.8

[M+NH4]+

498.17832

211.6

[M+K]+

519.10766

206.9

[M+H-H2O]+

463.14176

196.0

[M+HCOO]-

525.14270

220.0

[M+CH3COO]-

539.15835

235.5

[M+Na-2H]-

501.11917

205.1

[M]+

480.14395

206.4

[M]-

480.14505

206.4

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

Schembl6442383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe