CID 12876968

74855-91-7

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 247.1
[M+Na]+ 713.21285 264.5
[M+NH4]+ 708.25745 251.3
[M+K]+ 729.18679 260.5
[M-H]- 689.21635 257.2
[M+Na-2H]- 711.19830 257.0
[M]+ 690.22308 253.2
[M]- 690.22418 253.2
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