PubChemLite - Chembl56930 (C21H19F2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=CN(C2=O)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C21H19F2N5O2/c1-13-3-6-19-16(7-13)20(29)28(12-25-19)14(2)21(30,9-27-11-24-10-26-27)17-5-4-15(22)8-18(17)23/h3-8,10-12,14,30H,9H2,1-2H3/t14-,21-/m1/s1

InChIKey

ZOCGDFQFVBOVMW-SPLOXXLWSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-methylquinazolin-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]+	412.15798	199.7
[M+Na]+	434.13992	210.7
[M-H]-	410.14342	201.6
[M+NH4]+	429.18452	205.4
[M+K]+	450.11386	202.4
[M+H-H2O]+	394.14796	186.5
[M+HCOO]-	456.14890	211.9
[M+CH3COO]-	470.16455	207.6
[M+Na-2H]-	432.12537	201.8
[M]+	411.15015	200.9
[M]-	411.15125	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.15798

199.7

[M+Na]+

434.13992

210.7

[M-H]-

410.14342

201.6

[M+NH4]+

429.18452

205.4

[M+K]+

450.11386

202.4

[M+H-H2O]+

394.14796

186.5

[M+HCOO]-

456.14890

211.9

[M+CH3COO]-

470.16455

207.6

[M+Na-2H]-

432.12537

201.8

[M]+

411.15015

200.9

[M]-

411.15125

200.9

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

Chembl56930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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