PubChemLite - Isavuconazonium (C35H35F2N8O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O

InChI

InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1

InChIKey

RSWOJTICKMKTER-QXLBVTBOSA-N

Compound name

[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate

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]+	718.24922	262.1
[M+Na]+	740.23116	264.4
[M-H]-	716.23466	266.2
[M+NH4]+	735.27576	254.5
[M+K]+	756.20510	254.4
[M+H-H2O]+	700.23920	243.7
[M+HCOO]-	762.24014	265.2
[M+CH3COO]-	776.25579	274.6
[M+Na-2H]-	738.21661	257.9
[M]+	717.24139	259.9
[M]-	717.24249	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.24922

262.1

[M+Na]+

740.23116

264.4

[M-H]-

716.23466

266.2

[M+NH4]+

735.27576

254.5

[M+K]+

756.20510

254.4

[M+H-H2O]+

700.23920

243.7

[M+HCOO]-

762.24014

265.2

[M+CH3COO]-

776.25579

274.6

[M+Na-2H]-

738.21661

257.9

[M]+

717.24139

259.9

[M]-

717.24249

259.9

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

Isavuconazonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe