PubChemLite - Chembl56765 (C22H22F2N6O2)

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)N(C)C

InChI

InChI=1S/C22H22F2N6O2/c1-14(30-13-26-20-9-16(28(2)3)5-6-17(20)21(30)31)22(32,10-29-12-25-11-27-29)18-7-4-15(23)8-19(18)24/h4-9,11-14,32H,10H2,1-3H3/t14-,22-/m1/s1

InChIKey

NTCOHLZRGCMSBB-JLCFBVMHSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(dimethylamino)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]+	441.18450	205.8
[M+Na]+	463.16644	215.4
[M-H]-	439.16994	209.0
[M+NH4]+	458.21104	210.6
[M+K]+	479.14038	208.4
[M+H-H2O]+	423.17448	192.2
[M+HCOO]-	485.17542	219.2
[M+CH3COO]-	499.19107	213.3
[M+Na-2H]-	461.15189	207.9
[M]+	440.17667	208.0
[M]-	440.17777	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18450

205.8

[M+Na]+

463.16644

215.4

[M-H]-

439.16994

209.0

[M+NH4]+

458.21104

210.6

[M+K]+

479.14038

208.4

[M+H-H2O]+

423.17448

192.2

[M+HCOO]-

485.17542

219.2

[M+CH3COO]-

499.19107

213.3

[M+Na-2H]-

461.15189

207.9

[M]+

440.17667

208.0

[M]-

440.17777

208.0

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

Chembl56765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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