PubChemLite - Schembl6445395 (C25H24FN7O3)

Structural Information

Molecular Formula

SMILES

CCCN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H24FN7O3/c1-2-10-33-29-23(28-30-33)17-8-9-19(26)20-18(15-27-21(17)20)22(34)25(36)32-13-11-31(12-14-32)24(35)16-6-4-3-5-7-16/h3-9,15,27H,2,10-14H2,1H3

InChIKey

ZYSVWELEOITUDT-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-propyltetrazol-5-yl)-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]+	490.19975	214.3
[M+Na]+	512.18169	220.4
[M-H]-	488.18519	217.6
[M+NH4]+	507.22629	214.8
[M+K]+	528.15563	212.4
[M+H-H2O]+	472.18973	200.4
[M+HCOO]-	534.19067	221.8
[M+CH3COO]-	548.20632	218.9
[M+Na-2H]-	510.16714	208.4
[M]+	489.19192	212.3
[M]-	489.19302	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.19975

214.3

[M+Na]+

512.18169

220.4

[M-H]-

488.18519

217.6

[M+NH4]+

507.22629

214.8

[M+K]+

528.15563

212.4

[M+H-H2O]+

472.18973

200.4

[M+HCOO]-

534.19067

221.8

[M+CH3COO]-

548.20632

218.9

[M+Na-2H]-

510.16714

208.4

[M]+

489.19192

212.3

[M]-

489.19302

212.3

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

Schembl6445395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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