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 181.7
[M+Na]+ 375.16790 187.7
[M-H]- 351.17140 190.3
[M+NH4]+ 370.21250 191.9
[M+K]+ 391.14184 187.9
[M+H-H2O]+ 335.17594 173.2
[M+HCOO]- 397.17688 191.5
[M+CH3COO]- 411.19253 190.6
[M+Na-2H]- 373.15335 184.2
[M]+ 352.17813 178.5
[M]- 352.17923 178.5
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.