PubChemLite - Chembl58771 (C23H20F2N6O4)

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)N5CCOC5=O

InChI

InChI=1S/C23H20F2N6O4/c1-14(23(34,10-29-12-26-11-28-29)18-5-2-15(24)8-19(18)25)31-13-27-20-9-16(3-4-17(20)21(31)32)30-6-7-35-22(30)33/h2-5,8-9,11-14,34H,6-7,10H2,1H3/t14-,23-/m1/s1

InChIKey

SZKFECNJZZOZCO-QKFKETGDSA-N

Compound name

3-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxoquinazolin-7-yl]-1,3-oxazolidin-2-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]+	483.15868	211.9
[M+Na]+	505.14062	221.4
[M-H]-	481.14412	216.8
[M+NH4]+	500.18522	213.1
[M+K]+	521.11456	215.0
[M+H-H2O]+	465.14866	198.6
[M+HCOO]-	527.14960	220.8
[M+CH3COO]-	541.16525	218.4
[M+Na-2H]-	503.12607	209.6
[M]+	482.15085	212.9
[M]-	482.15195	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15868

211.9

[M+Na]+

505.14062

221.4

[M-H]-

481.14412

216.8

[M+NH4]+

500.18522

213.1

[M+K]+

521.11456

215.0

[M+H-H2O]+

465.14866

198.6

[M+HCOO]-

527.14960

220.8

[M+CH3COO]-

541.16525

218.4

[M+Na-2H]-

503.12607

209.6

[M]+

482.15085

212.9

[M]-

482.15195

212.9

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

Chembl58771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe