CID 217932

39890-28-3

Structural Information

Molecular Formula
C27H33N3O5
SMILES
C1CN(CCN1CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35)CC(=O)N6CCOCC6
InChI
InChI=1S/C27H33N3O5/c31-26(30-13-15-32-16-14-30)18-29-11-9-28(10-12-29)17-22-20-34-27(35-22)23-6-2-1-5-21(23)19-33-25-8-4-3-7-24(25)27/h1-8,22H,9-20H2
InChIKey
HYACMBARUXMPCB-UHFFFAOYSA-N
Compound name
1-morpholin-4-yl-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.24203 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.249306 212.4
[M+Na]+ 502.231248 214.0
[M-H]- 478.234754 222.1
[M+NH4]+ 497.275853 214.5
[M+K]+ 518.205188 215.2
[M+H-H2O]+ 462.239290 199.6
[M+HCOO]- 524.240231 214.6
[M+CH3COO]- 538.255881 216.9
[M+Na-2H]- 500.216696 210.0
[M]+ 479.24148142 204.7
[M]- 479.24257858 204.7
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.