PubChemLite - Chembl58831 (C20H16F2IN5O2)

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)I

InChI

InChI=1S/C20H16F2IN5O2/c1-12(28-11-25-18-7-14(23)3-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-2-13(21)6-17(16)22/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

InChIKey

YVSHSNVCDHMWRD-MPBGBICISA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-iodoquinazolin-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]+	524.03898	195.6
[M+Na]+	546.02092	199.6
[M-H]-	522.02442	190.4
[M+NH4]+	541.06552	196.9
[M+K]+	561.99486	197.4
[M+H-H2O]+	506.02896	179.4
[M+HCOO]-	568.02990	203.6
[M+CH3COO]-	582.04555	199.7
[M+Na-2H]-	544.00637	187.9
[M]+	523.03115	193.9
[M]-	523.03225	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.03898

195.6

[M+Na]+

546.02092

199.6

[M-H]-

522.02442

190.4

[M+NH4]+

541.06552

196.9

[M+K]+

561.99486

197.4

[M+H-H2O]+

506.02896

179.4

[M+HCOO]-

568.02990

203.6

[M+CH3COO]-

582.04555

199.7

[M+Na-2H]-

544.00637

187.9

[M]+

523.03115

193.9

[M]-

523.03225

193.9

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

Chembl58831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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