PubChemLite - Schembl6443138 (C26H23FN8O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NN(N=N5)CCCC#N

InChI

InChI=1S/C26H23FN8O3/c27-20-9-8-18(24-30-32-35(31-24)11-5-4-10-28)22-21(20)19(16-29-22)23(36)26(38)34-14-12-33(13-15-34)25(37)17-6-2-1-3-7-17/h1-3,6-9,16,29H,4-5,11-15H2

InChIKey

DDJFHVOGVRTZSW-UHFFFAOYSA-N

Compound name

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

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]+	515.19502	211.6
[M+Na]+	537.17696	217.8
[M-H]-	513.18046	210.2
[M+NH4]+	532.22156	209.4
[M+K]+	553.15090	207.9
[M+H-H2O]+	497.18500	190.0
[M+HCOO]-	559.18594	215.3
[M+CH3COO]-	573.20159	213.5
[M+Na-2H]-	535.16241	205.4
[M]+	514.18719	203.6
[M]-	514.18829	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19502

211.6

[M+Na]+

537.17696

217.8

[M-H]-

513.18046

210.2

[M+NH4]+

532.22156

209.4

[M+K]+

553.15090

207.9

[M+H-H2O]+

497.18500

190.0

[M+HCOO]-

559.18594

215.3

[M+CH3COO]-

573.20159

213.5

[M+Na-2H]-

535.16241

205.4

[M]+

514.18719

203.6

[M]-

514.18829

203.6

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

Schembl6443138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe