PubChemLite - Chembl300591 (C22H21F2N5O4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=CC(=C(C=C4C3=O)OC)OC

InChI

InChI=1S/C22H21F2N5O4/c1-13(29-12-26-18-8-20(33-3)19(32-2)7-15(18)21(29)30)22(31,9-28-11-25-10-27-28)16-5-4-14(23)6-17(16)24/h4-8,10-13,31H,9H2,1-3H3/t13-,22-/m1/s1

InChIKey

QAJQOQWGJWHQSS-MCMMXHMISA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dimethoxyquinazolin-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]+	458.16344	209.9
[M+Na]+	480.14538	220.5
[M-H]-	456.14888	212.0
[M+NH4]+	475.18998	213.6
[M+K]+	496.11932	213.7
[M+H-H2O]+	440.15342	196.4
[M+HCOO]-	502.15436	221.9
[M+CH3COO]-	516.17001	231.6
[M+Na-2H]-	478.13083	211.1
[M]+	457.15561	214.3
[M]-	457.15671	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16344

209.9

[M+Na]+

480.14538

220.5

[M-H]-

456.14888

212.0

[M+NH4]+

475.18998

213.6

[M+K]+

496.11932

213.7

[M+H-H2O]+

440.15342

196.4

[M+HCOO]-

502.15436

221.9

[M+CH3COO]-

516.17001

231.6

[M+Na-2H]-

478.13083

211.1

[M]+

457.15561

214.3

[M]-

457.15671

214.3

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

Chembl300591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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