PubChemLite - Schembl6442106 (C25H24FN5O3)

Structural Information

Molecular Formula

SMILES

C1CC1N=C(C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)N

InChI

InChI=1S/C25H24FN5O3/c26-19-9-8-17(23(27)29-16-6-7-16)21-20(19)18(14-28-21)22(32)25(34)31-12-10-30(11-13-31)24(33)15-4-2-1-3-5-15/h1-5,8-9,14,16,28H,6-7,10-13H2,(H2,27,29)

InChIKey

KLSULUFIXMHBKE-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-cyclopropyl-4-fluoro-1H-indole-7-carboximidamide

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]+	462.19358	205.5
[M+Na]+	484.17552	210.9
[M-H]-	460.17902	213.1
[M+NH4]+	479.22012	206.3
[M+K]+	500.14946	203.0
[M+H-H2O]+	444.18356	194.9
[M+HCOO]-	506.18450	219.7
[M+CH3COO]-	520.20015	211.3
[M+Na-2H]-	482.16097	202.2
[M]+	461.18575	202.6
[M]-	461.18685	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.19358

205.5

[M+Na]+

484.17552

210.9

[M-H]-

460.17902

213.1

[M+NH4]+

479.22012

206.3

[M+K]+

500.14946

203.0

[M+H-H2O]+

444.18356

194.9

[M+HCOO]-

506.18450

219.7

[M+CH3COO]-

520.20015

211.3

[M+Na-2H]-

482.16097

202.2

[M]+

461.18575

202.6

[M]-

461.18685

202.6

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

Schembl6442106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe