CID 217926

39890-25-0

Structural Information

Molecular Formula
C25H31N3O4
SMILES
CN(C)C(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35
InChI
InChI=1S/C25H31N3O4/c1-26(2)24(29)16-28-13-11-27(12-14-28)15-20-18-31-25(32-20)21-8-4-3-7-19(21)17-30-23-10-6-5-9-22(23)25/h3-10,20H,11-18H2,1-2H3
InChIKey
DJGFOXHMVNNIHF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-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

437.23145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.238726 205.0
[M+Na]+ 460.220668 208.1
[M-H]- 436.224174 215.2
[M+NH4]+ 455.265273 212.7
[M+K]+ 476.194608 210.0
[M+H-H2O]+ 420.228710 194.5
[M+HCOO]- 482.229651 214.3
[M+CH3COO]- 496.245301 211.9
[M+Na-2H]- 458.206116 205.3
[M]+ 437.23090142 201.5
[M]- 437.23199858 201.5
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.