CID 217922

39890-22-7

Structural Information

Molecular Formula
C24H30N2O5
SMILES
C1CN(CCN1CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35)CC(CO)O
InChI
InChI=1S/C24H30N2O5/c27-15-19(28)13-25-9-11-26(12-10-25)14-20-17-30-24(31-20)21-6-2-1-5-18(21)16-29-23-8-4-3-7-22(23)24/h1-8,19-20,27-28H,9-17H2
InChIKey
QKENHOVOJATOHF-UHFFFAOYSA-N
Compound name
3-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.21548 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 199.9
[M+Na]+ 449.20470 202.7
[M-H]- 425.20820 206.5
[M+NH4]+ 444.24930 206.4
[M+K]+ 465.17864 203.4
[M+H-H2O]+ 409.21274 190.4
[M+HCOO]- 471.21368 205.2
[M+CH3COO]- 485.22933 205.9
[M+Na-2H]- 447.19015 200.4
[M]+ 426.21493 194.5
[M]- 426.21603 194.5
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.