PubChemLite - Schembl6442488 (C22H19FN8O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NNN=N4)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C22H19FN8O3/c1-12-11-30(21(33)16-4-2-3-7-24-16)8-9-31(12)22(34)19(32)14-10-25-18-13(20-26-28-29-27-20)5-6-15(23)17(14)18/h2-7,10,12,25H,8-9,11H2,1H3,(H,26,27,28,29)/t12-/m1/s1

InChIKey

DRZLCYPXUIYGGM-GFCCVEGCSA-N

Compound name

1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

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]+	463.16368	205.6
[M+Na]+	485.14562	212.8
[M-H]-	461.14912	207.3
[M+NH4]+	480.19022	205.4
[M+K]+	501.11956	204.3
[M+H-H2O]+	445.15366	192.4
[M+HCOO]-	507.15460	211.4
[M+CH3COO]-	521.17025	210.3
[M+Na-2H]-	483.13107	201.0
[M]+	462.15585	201.8
[M]-	462.15695	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16368

205.6

[M+Na]+

485.14562

212.8

[M-H]-

461.14912

207.3

[M+NH4]+

480.19022

205.4

[M+K]+

501.11956

204.3

[M+H-H2O]+

445.15366

192.4

[M+HCOO]-

507.15460

211.4

[M+CH3COO]-

521.17025

210.3

[M+Na-2H]-

483.13107

201.0

[M]+

462.15585

201.8

[M]-

462.15695

201.8

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

Schembl6442488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe