CID 217928

1-piperazineacetamide, n,n-dipropyl-4-(spiro(dibenz(b,e)oxepin-11(6h),2'-(1,3)dioxolan)-4'-ylmethyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C29H39N3O4
SMILES
CCCN(CCC)C(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35
InChI
InChI=1S/C29H39N3O4/c1-3-13-32(14-4-2)28(33)20-31-17-15-30(16-18-31)19-24-22-35-29(36-24)25-10-6-5-9-23(25)21-34-27-12-8-7-11-26(27)29/h5-12,24H,3-4,13-22H2,1-2H3
InChIKey
NCHVHJLMXMUYAF-UHFFFAOYSA-N
Compound name
N,N-dipropyl-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

493.29407 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.30135 230.5
[M+Na]+ 516.28329 238.9
[M+NH4]+ 511.32789 236.9
[M+K]+ 532.25723 233.0
[M-H]- 492.28679 237.8
[M+Na-2H]- 514.26874 231.8
[M]+ 493.29352 233.9
[M]- 493.29462 233.9
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.