CID 12876968

Propyl itraconazole

Structural Information

Molecular Formula
C34H36Cl2N8O4
SMILES
CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C34H36Cl2N8O4/c1-2-13-44-33(45)43(24-39-44)28-6-4-26(5-7-28)40-14-16-41(17-15-40)27-8-10-29(11-9-27)46-19-30-20-47-34(48-30,21-42-23-37-22-38-42)31-12-3-25(35)18-32(31)36/h3-12,18,22-24,30H,2,13-17,19-21H2,1H3/t30-,34-/m0/s1
InChIKey
JAKXPLQZZCVGBG-NHZFLZHXSA-N
Compound name
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

690.22363 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.23091 247.4
[M+Na]+ 713.21285 253.7
[M-H]- 689.21635 259.7
[M+NH4]+ 708.25745 240.4
[M+K]+ 729.18679 247.9
[M+H-H2O]+ 673.22089 229.5
[M+HCOO]- 735.22183 245.5
[M+CH3COO]- 749.23748 250.0
[M+Na-2H]- 711.19830 235.5
[M]+ 690.22308 252.2
[M]- 690.22418 252.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe