CID 218404

40536-36-5

Structural Information

Molecular Formula
C28H33N3O3
SMILES
C1CCN(C1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5C=CC6=CC=CC=C46
InChI
InChI=1S/C28H33N3O3/c32-27(31-13-5-6-14-31)20-30-17-15-29(16-18-30)19-24-21-33-28(34-24)25-9-3-1-7-22(25)11-12-23-8-2-4-10-26(23)28/h1-4,7-12,24H,5-6,13-21H2
InChIKey
HPPRNVBELJACKT-UHFFFAOYSA-N
Compound name
1-pyrrolidin-1-yl-2-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.2522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.25948 219.6
[M+Na]+ 482.24142 229.2
[M+NH4]+ 477.28602 227.1
[M+K]+ 498.21536 224.4
[M-H]- 458.24492 226.5
[M+Na-2H]- 480.22687 222.8
[M]+ 459.25165 223.0
[M]- 459.25275 223.0
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.