CID 3056180

1,3,4-oxadiazol-2(3h)-one, 3,3'-(1,4-piperazinediylbis(methylene))bis(5-(1,3-benzodioxol-5-yl)-

Structural Information

Molecular Formula
C24H22N6O8
SMILES
C1CN(CCN1CN2C(=O)OC(=N2)C3=CC4=C(C=C3)OCO4)CN5C(=O)OC(=N5)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C24H22N6O8/c31-23-29(25-21(37-23)15-1-3-17-19(9-15)35-13-33-17)11-27-5-7-28(8-6-27)12-30-24(32)38-22(26-30)16-2-4-18-20(10-16)36-14-34-18/h1-4,9-10H,5-8,11-14H2
InChIKey
AGRJVNZYAIZXMC-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-3-[[4-[[5-(1,3-benzodioxol-5-yl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1499 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.15718 205.6
[M+Na]+ 545.13912 214.6
[M-H]- 521.14262 221.1
[M+NH4]+ 540.18372 203.7
[M+K]+ 561.11306 216.9
[M+H-H2O]+ 505.14716 200.5
[M+HCOO]- 567.14810 214.4
[M+CH3COO]- 581.16375 214.0
[M+Na-2H]- 543.12457 196.4
[M]+ 522.14935 213.7
[M]- 522.15045 213.7
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

No patent data available for this compound.