PubChemLite - Schembl6443740 (C31H26FN7O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1CN2N=C(N=N2)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C31H26FN7O5/c1-44-31(43)21-10-6-5-9-20(21)18-39-35-28(34-36-39)22-11-12-24(32)25-23(17-33-26(22)25)27(40)30(42)38-15-13-37(14-16-38)29(41)19-7-3-2-4-8-19/h2-12,17,33H,13-16,18H2,1H3

InChIKey

SMIVOVQGMYNPOC-UHFFFAOYSA-N

Compound name

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

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]+	596.20522	232.2
[M+Na]+	618.18716	236.2
[M-H]-	594.19066	238.8
[M+NH4]+	613.23176	227.5
[M+K]+	634.16110	229.0
[M+H-H2O]+	578.19520	217.6
[M+HCOO]-	640.19614	238.0
[M+CH3COO]-	654.21179	235.1
[M+Na-2H]-	616.17261	225.1
[M]+	595.19739	231.1
[M]-	595.19849	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.20522

232.2

[M+Na]+

618.18716

236.2

[M-H]-

594.19066

238.8

[M+NH4]+

613.23176

227.5

[M+K]+

634.16110

229.0

[M+H-H2O]+

578.19520

217.6

[M+HCOO]-

640.19614

238.0

[M+CH3COO]-

654.21179

235.1

[M+Na-2H]-

616.17261

225.1

[M]+

595.19739

231.1

[M]-

595.19849

231.1

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

Schembl6443740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe