CID 3069413

84646-80-0

Structural Information

Molecular Formula
C20H21NO4
SMILES
C1COCCN1CC2OC3C(O2)C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C20H21NO4/c1-3-7-16-14(5-1)19-20(15-6-2-4-8-17(15)23-16)25-18(24-19)13-21-9-11-22-12-10-21/h1-8,18-20H,9-13H2
InChIKey
NILQOMZGDBGRBF-UHFFFAOYSA-N
Compound name
4-(3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 173.9
[M+Na]+ 362.13628 179.4
[M-H]- 338.13978 184.2
[M+NH4]+ 357.18088 184.3
[M+K]+ 378.11022 181.5
[M+H-H2O]+ 322.14432 167.5
[M+HCOO]- 384.14526 184.6
[M+CH3COO]- 398.16091 183.7
[M+Na-2H]- 360.12173 178.5
[M]+ 339.14651 171.5
[M]- 339.14761 171.5
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.