CID 217924

39890-24-9

Structural Information

Molecular Formula
C26H33N3O4
SMILES
CC(C)NC(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35
InChI
InChI=1S/C26H33N3O4/c1-19(2)27-25(30)16-29-13-11-28(12-14-29)15-21-18-32-26(33-21)22-8-4-3-7-20(22)17-31-24-10-6-5-9-23(24)26/h3-10,19,21H,11-18H2,1-2H3,(H,27,30)
InChIKey
KDUQQHWZZIZKTA-UHFFFAOYSA-N
Compound name
N-propan-2-yl-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.2471 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.25438 218.2
[M+Na]+ 474.23632 226.6
[M+NH4]+ 469.28092 224.7
[M+K]+ 490.21026 221.7
[M-H]- 450.23982 225.1
[M+Na-2H]- 472.22177 219.6
[M]+ 451.24655 221.4
[M]- 451.24765 221.4
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.