CID 3069412

84646-79-7

Structural Information

Molecular Formula
C21H23NO3
SMILES
C1CCN(CC1)CC2OC3C(O2)C4=CC=CC=C4OC5=CC=CC=C35
InChI
InChI=1S/C21H23NO3/c1-6-12-22(13-7-1)14-19-24-20-15-8-2-4-10-17(15)23-18-11-5-3-9-16(18)21(20)25-19/h2-5,8-11,19-21H,1,6-7,12-14H2
InChIKey
LSDKLUSWTPTQEX-UHFFFAOYSA-N
Compound name
1-(3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 175.7
[M+Na]+ 360.15702 180.8
[M-H]- 336.16052 185.3
[M+NH4]+ 355.20162 187.5
[M+K]+ 376.13096 181.1
[M+H-H2O]+ 320.16506 168.9
[M+HCOO]- 382.16600 186.9
[M+CH3COO]- 396.18165 185.2
[M+Na-2H]- 358.14247 179.4
[M]+ 337.16725 171.7
[M]- 337.16835 171.7
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.