PubChemLite - Schembl6448564 (C26H23FN6O5)

Structural Information

Molecular Formula

SMILES

COC(=O)CN1C=NC(=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H23FN6O5/c1-38-20(34)14-33-15-29-24(30-33)17-7-8-19(27)21-18(13-28-22(17)21)23(35)26(37)32-11-9-31(10-12-32)25(36)16-5-3-2-4-6-16/h2-8,13,15,28H,9-12,14H2,1H3

InChIKey

XGFVYYFSMNDWJK-UHFFFAOYSA-N

Compound name

methyl 2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-triazol-1-yl]acetate

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]+	519.17868	216.8
[M+Na]+	541.16062	221.8
[M-H]-	517.16412	221.6
[M+NH4]+	536.20522	217.1
[M+K]+	557.13456	215.9
[M+H-H2O]+	501.16866	203.8
[M+HCOO]-	563.16960	224.9
[M+CH3COO]-	577.18525	221.6
[M+Na-2H]-	539.14607	210.4
[M]+	518.17085	216.1
[M]-	518.17195	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17868

216.8

[M+Na]+

541.16062

221.8

[M-H]-

517.16412

221.6

[M+NH4]+

536.20522

217.1

[M+K]+

557.13456

215.9

[M+H-H2O]+

501.16866

203.8

[M+HCOO]-

563.16960

224.9

[M+CH3COO]-

577.18525

221.6

[M+Na-2H]-

539.14607

210.4

[M]+

518.17085

216.1

[M]-

518.17195

216.1

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

Schembl6448564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe