CID 217930

39890-27-2

Structural Information

Molecular Formula
C27H33N3O4
SMILES
C1CCN(C1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5COC6=CC=CC=C46
InChI
InChI=1S/C27H33N3O4/c31-26(30-11-5-6-12-30)18-29-15-13-28(14-16-29)17-22-20-33-27(34-22)23-8-2-1-7-21(23)19-32-25-10-4-3-9-24(25)27/h1-4,7-10,22H,5-6,11-20H2
InChIKey
BVRPUXRQDQNTAH-UHFFFAOYSA-N
Compound name
1-pyrrolidin-1-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

463.2471 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.25438 221.0
[M+Na]+ 486.23632 229.8
[M+NH4]+ 481.28092 227.9
[M+K]+ 502.21026 226.1
[M-H]- 462.23982 228.5
[M+Na-2H]- 484.22177 222.6
[M]+ 463.24655 224.4
[M]- 463.24765 224.4
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.