CID 3069415

2-(4-methylpiperazinomethyl)dibenz(2,3:6,7)-3a,12b-dihydrooxepin(4,5-d)-1,3-dioxolane

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CN1CCN(CC1)CC2OC3C(O2)C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C21H24N2O3/c1-22-10-12-23(13-11-22)14-19-25-20-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)21(20)26-19/h2-9,19-21H,10-14H2,1H3
InChIKey
NZIPPFLRCKNBLL-UHFFFAOYSA-N
Compound name
1-methyl-4-(3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18596 192.7
[M+Na]+ 375.16790 204.6
[M+NH4]+ 370.21250 200.4
[M+K]+ 391.14184 200.1
[M-H]- 351.17140 200.0
[M+Na-2H]- 373.15335 194.2
[M]+ 352.17813 196.6
[M]- 352.17923 196.6
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.