PubChemLite - Terconazole (C26H31Cl2N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1

InChIKey

BLSQLHNBWJLIBQ-OZXSUGGESA-N

Compound name

1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

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]+	532.18768	223.6
[M+Na]+	554.16962	228.8
[M-H]-	530.17312	232.2
[M+NH4]+	549.21422	225.2
[M+K]+	570.14356	224.2
[M+H-H2O]+	514.17766	209.0
[M+HCOO]-	576.17860	222.9
[M+CH3COO]-	590.19425	228.5
[M+Na-2H]-	552.15507	215.9
[M]+	531.17985	225.8
[M]-	531.18095	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.18768

223.6

[M+Na]+

554.16962

228.8

[M-H]-

530.17312

232.2

[M+NH4]+

549.21422

225.2

[M+K]+

570.14356

224.2

[M+H-H2O]+

514.17766

209.0

[M+HCOO]-

576.17860

222.9

[M+CH3COO]-

590.19425

228.5

[M+Na-2H]-

552.15507

215.9

[M]+

531.17985

225.8

[M]-

531.18095

225.8

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

Terconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe