PubChemLite - Azd-8165 (C23H21ClFN7O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H](C1=CC=C(C=C1)F)C(=O)N2[C@@H](CC=N2)C(=O)NCC3=C(C=CC(=C3)Cl)N4C=NN=N4

InChI

InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1

InChIKey

YUHNXUAATAMVKD-PZJWPPBQSA-N

Compound name

[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] propanoate

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]+	514.14003	211.0
[M+Na]+	536.12197	216.5
[M-H]-	512.12547	216.2
[M+NH4]+	531.16657	212.1
[M+K]+	552.09591	210.9
[M+H-H2O]+	496.13001	197.2
[M+HCOO]-	558.13095	219.7
[M+CH3COO]-	572.14660	240.1
[M+Na-2H]-	534.10742	206.2
[M]+	513.13220	214.2
[M]-	513.13330	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14003

211.0

[M+Na]+

536.12197

216.5

[M-H]-

512.12547

216.2

[M+NH4]+

531.16657

212.1

[M+K]+

552.09591

210.9

[M+H-H2O]+

496.13001

197.2

[M+HCOO]-

558.13095

219.7

[M+CH3COO]-

572.14660

240.1

[M+Na-2H]-

534.10742

206.2

[M]+

513.13220

214.2

[M]-

513.13330

214.2

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

Azd-8165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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