PubChemLite - Chembl54816 (C21H17F2N9O2)

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)N5N=CN=N5

InChI

InChI=1S/C21H17F2N9O2/c1-13(21(34,8-30-11-24-9-27-30)17-5-2-14(22)6-18(17)23)31-12-25-19-7-15(32-28-10-26-29-32)3-4-16(19)20(31)33/h2-7,9-13,34H,8H2,1H3/t13-,21-/m1/s1

InChIKey

PYPFDEYVMDQSTN-LRTDBIEQSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(tetrazol-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]+	466.15462	207.3
[M+Na]+	488.13656	218.5
[M-H]-	464.14006	209.0
[M+NH4]+	483.18116	206.8
[M+K]+	504.11050	208.9
[M+H-H2O]+	448.14460	192.9
[M+HCOO]-	510.14554	215.8
[M+CH3COO]-	524.16119	213.2
[M+Na-2H]-	486.12201	208.1
[M]+	465.14679	208.6
[M]-	465.14789	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.15462

207.3

[M+Na]+

488.13656

218.5

[M-H]-

464.14006

209.0

[M+NH4]+

483.18116

206.8

[M+K]+

504.11050

208.9

[M+H-H2O]+

448.14460

192.9

[M+HCOO]-

510.14554

215.8

[M+CH3COO]-

524.16119

213.2

[M+Na-2H]-

486.12201

208.1

[M]+

465.14679

208.6

[M]-

465.14789

208.6

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

Chembl54816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe