PubChemLite - Ravuconazole (C22H17F2N5OS)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

InChIKey

OPAHEYNNJWPQPX-RCDICMHDSA-N

Compound name

4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

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]+	438.11946	195.0
[M+Na]+	460.10140	207.3
[M+NH4]+	455.14600	196.5
[M+K]+	476.07534	199.2
[M-H]-	436.10490	189.2
[M+Na-2H]-	458.08685	200.1
[M]+	437.11163	194.7
[M]-	437.11273	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.11946

195.0

[M+Na]+

460.10140

207.3

[M+NH4]+

455.14600

196.5

[M+K]+

476.07534

199.2

[M-H]-

436.10490

189.2

[M+Na-2H]-

458.08685

200.1

[M]+

437.11163

194.7

[M]-

437.11273

194.7

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

Ravuconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe