PubChemLite - Schembl6441279 (C25H23FN8O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)CN1N=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/C25H23FN8O4/c1-27-19(35)14-34-30-23(29-31-34)16-7-8-18(26)20-17(13-28-21(16)20)22(36)25(38)33-11-9-32(10-12-33)24(37)15-5-3-2-4-6-15/h2-8,13,28H,9-12,14H2,1H3,(H,27,35)

InChIKey

LGAOUQGWCKZHHP-UHFFFAOYSA-N

Compound name

2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]-N-methylacetamide

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]+	519.18988	215.5
[M+Na]+	541.17182	220.4
[M-H]-	517.17532	219.5
[M+NH4]+	536.21642	214.5
[M+K]+	557.14576	213.7
[M+H-H2O]+	501.17986	202.3
[M+HCOO]-	563.18080	223.7
[M+CH3COO]-	577.19645	219.8
[M+Na-2H]-	539.15727	210.9
[M]+	518.18205	213.4
[M]-	518.18315	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.18988

215.5

[M+Na]+

541.17182

220.4

[M-H]-

517.17532

219.5

[M+NH4]+

536.21642

214.5

[M+K]+

557.14576

213.7

[M+H-H2O]+

501.17986

202.3

[M+HCOO]-

563.18080

223.7

[M+CH3COO]-

577.19645

219.8

[M+Na-2H]-

539.15727

210.9

[M]+

518.18205

213.4

[M]-

518.18315

213.4

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

Schembl6441279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe