PubChemLite - Schembl6442558 (C24H22FN7O3)

Structural Information

Molecular Formula

SMILES

CCN1N=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/C24H22FN7O3/c1-2-32-28-22(27-29-32)16-8-9-18(25)19-17(14-26-20(16)19)21(33)24(35)31-12-10-30(11-13-31)23(34)15-6-4-3-5-7-15/h3-9,14,26H,2,10-13H2,1H3

InChIKey

GRQPGPACHBHQRI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyltetrazol-5-yl)-4-fluoro-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]+	476.18410	210.4
[M+Na]+	498.16604	217.0
[M-H]-	474.16954	213.9
[M+NH4]+	493.21064	211.4
[M+K]+	514.13998	209.2
[M+H-H2O]+	458.17408	196.7
[M+HCOO]-	520.17502	218.2
[M+CH3COO]-	534.19067	215.5
[M+Na-2H]-	496.15149	205.0
[M]+	475.17627	208.2
[M]-	475.17737	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18410

210.4

[M+Na]+

498.16604

217.0

[M-H]-

474.16954

213.9

[M+NH4]+

493.21064

211.4

[M+K]+

514.13998

209.2

[M+H-H2O]+

458.17408

196.7

[M+HCOO]-

520.17502

218.2

[M+CH3COO]-

534.19067

215.5

[M+Na-2H]-

496.15149

205.0

[M]+

475.17627

208.2

[M]-

475.17737

208.2

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

Schembl6442558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe