PubChemLite - Chembl5415591 (C23H16ClF2N9O)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=CC(=O)N2[C@H]1C3=C(N=C(N3)C4=C(N=C(C=C4)N)F)F)C5=C(C=CC(=C5)Cl)N6C=NN=N6

InChI

InChI=1S/C23H16ClF2N9O/c24-12-1-4-16(34-10-28-32-33-34)15(9-12)11-7-13-2-5-17(35(13)19(36)8-11)20-22(26)31-23(30-20)14-3-6-18(27)29-21(14)25/h1,3-4,6-10,17H,2,5H2,(H2,27,29)(H,30,31)/t17-/m1/s1

InChIKey

YVACZLFZCFGMPP-QGZVFWFLSA-N

Compound name

(3R)-3-[2-(6-amino-2-fluoropyridin-3-yl)-4-fluoro-1H-imidazol-5-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

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]+	508.12071	212.7
[M+Na]+	530.10265	226.3
[M-H]-	506.10615	219.4
[M+NH4]+	525.14725	214.8
[M+K]+	546.07659	214.9
[M+H-H2O]+	490.11069	198.2
[M+HCOO]-	552.11163	221.2
[M+CH3COO]-	566.12728	219.6
[M+Na-2H]-	528.08810	206.8
[M]+	507.11288	214.3
[M]-	507.11398	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.12071

212.7

[M+Na]+

530.10265

226.3

[M-H]-

506.10615

219.4

[M+NH4]+

525.14725

214.8

[M+K]+

546.07659

214.9

[M+H-H2O]+

490.11069

198.2

[M+HCOO]-

552.11163

221.2

[M+CH3COO]-

566.12728

219.6

[M+Na-2H]-

528.08810

206.8

[M]+

507.11288

214.3

[M]-

507.11398

214.3

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

Chembl5415591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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