CID 217920

39890-21-6

Structural Information

Molecular Formula
C22H26N2O3
SMILES
CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35
InChI
InChI=1S/C22H26N2O3/c1-23-10-12-24(13-11-23)14-18-16-26-22(27-18)19-7-3-2-6-17(19)15-25-21-9-5-4-8-20(21)22/h2-9,18H,10-16H2,1H3
InChIKey
LLMISLBFSRTTDR-UHFFFAOYSA-N
Compound name
1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.19434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.201616 186.8
[M+Na]+ 389.183558 192.1
[M-H]- 365.187064 196.1
[M+NH4]+ 384.228163 197.1
[M+K]+ 405.157498 192.0
[M+H-H2O]+ 349.191600 176.9
[M+HCOO]- 411.192541 196.3
[M+CH3COO]- 425.208191 195.1
[M+Na-2H]- 387.169006 189.1
[M]+ 366.19379142 181.7
[M]- 366.19488858 181.7
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.