PubChemLite - Albaconazole (C20H16ClF2N5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl

InChI

InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

InChIKey

UHIXWHUVLCAJQL-MPBGBICISA-N

Compound name

7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-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]+	432.10335	199.1
[M+Na]+	454.08529	211.1
[M-H]-	430.08879	200.8
[M+NH4]+	449.12989	204.8
[M+K]+	470.05923	201.9
[M+H-H2O]+	414.09333	185.8
[M+HCOO]-	476.09427	207.0
[M+CH3COO]-	490.10992	207.0
[M+Na-2H]-	452.07074	201.3
[M]+	431.09552	202.2
[M]-	431.09662	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.10335

199.1

[M+Na]+

454.08529

211.1

[M-H]-

430.08879

200.8

[M+NH4]+

449.12989

204.8

[M+K]+

470.05923

201.9

[M+H-H2O]+

414.09333

185.8

[M+HCOO]-

476.09427

207.0

[M+CH3COO]-

490.10992

207.0

[M+Na-2H]-

452.07074

201.3

[M]+

431.09552

202.2

[M]-

431.09662

202.2

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

Albaconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe