PubChemLite - Chembl275102 (C21H18F2N6O3)

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)C(=O)N

InChI

InChI=1S/C21H18F2N6O3/c1-12(29-11-26-18-6-13(19(24)30)2-4-15(18)20(29)31)21(32,8-28-10-25-9-27-28)16-5-3-14(22)7-17(16)23/h2-7,9-12,32H,8H2,1H3,(H2,24,30)/t12-,21-/m1/s1

InChIKey

BCYDPBVEKWMSTG-XUSGNXJCSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxoquinazoline-7-carboxamide

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]+	441.14812	203.1
[M+Na]+	463.13006	212.7
[M-H]-	439.13356	204.9
[M+NH4]+	458.17466	206.8
[M+K]+	479.10400	205.2
[M+H-H2O]+	423.13810	190.2
[M+HCOO]-	485.13904	215.2
[M+CH3COO]-	499.15469	210.1
[M+Na-2H]-	461.11551	204.8
[M]+	440.14029	203.0
[M]-	440.14139	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.14812

203.1

[M+Na]+

463.13006

212.7

[M-H]-

439.13356

204.9

[M+NH4]+

458.17466

206.8

[M+K]+

479.10400

205.2

[M+H-H2O]+

423.13810

190.2

[M+HCOO]-

485.13904

215.2

[M+CH3COO]-

499.15469

210.1

[M+Na-2H]-

461.11551

204.8

[M]+

440.14029

203.0

[M]-

440.14139

203.0

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

Chembl275102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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