CID 217956

39948-11-3

Structural Information

Molecular Formula
C26H33N3O4
SMILES
CCCNC(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35
InChI
InChI=1S/C26H33N3O4/c1-2-11-27-25(30)17-29-14-12-28(13-15-29)16-21-19-32-26(33-21)22-8-4-3-7-20(22)18-31-24-10-6-5-9-23(24)26/h3-10,21H,2,11-19H2,1H3,(H,27,30)
InChIKey
HDHHPNNSHMYVTJ-UHFFFAOYSA-N
Compound name
N-propyl-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.25438 209.5
[M+Na]+ 474.23632 212.0
[M-H]- 450.23982 218.1
[M+NH4]+ 469.28092 216.0
[M+K]+ 490.21026 212.5
[M+H-H2O]+ 434.24436 198.7
[M+HCOO]- 496.24530 217.9
[M+CH3COO]- 510.26095 215.4
[M+Na-2H]- 472.22177 209.9
[M]+ 451.24655 205.2
[M]- 451.24765 205.2
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.