CID 368694

Nsc639826

Structural Information

Molecular Formula
C27H25NO4
SMILES
C1C2C3C(N3C(=O)C4=CC=CC=C4)C(C1(OCC5=CC=CC=C5)OCC6=CC=CC=C6)O2
InChI
InChI=1S/C27H25NO4/c29-26(21-14-8-3-9-15-21)28-23-22-16-27(25(32-22)24(23)28,30-17-19-10-4-1-5-11-19)31-18-20-12-6-2-7-13-20/h1-15,22-25H,16-18H2
InChIKey
NIPWFCUUSJBQEE-UHFFFAOYSA-N
Compound name
[6,6-bis(phenylmethoxy)-8-oxa-3-azatricyclo[3.2.1.02,4]octan-3-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.17834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18562 198.3
[M+Na]+ 450.16756 206.1
[M-H]- 426.17106 210.3
[M+NH4]+ 445.21216 207.8
[M+K]+ 466.14150 202.0
[M+H-H2O]+ 410.17560 190.3
[M+HCOO]- 472.17654 214.6
[M+CH3COO]- 486.19219 207.5
[M+Na-2H]- 448.15301 199.0
[M]+ 427.17779 204.6
[M]- 427.17889 204.6
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.