CID 3069417

84646-83-3

Structural Information

Molecular Formula
C20H22ClNO3
SMILES
CCN(CC)CC1OC2C(O1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
InChI
InChI=1S/C20H22ClNO3/c1-3-22(4-2)12-18-24-19-14-7-5-6-8-16(14)23-17-10-9-13(21)11-15(17)20(19)25-18/h5-11,18-20H,3-4,12H2,1-2H3
InChIKey
VYOVKBPXTSCQOQ-UHFFFAOYSA-N
Compound name
N-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1288 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.136076 185.0
[M+Na]+ 382.118018 193.4
[M-H]- 358.121524 195.1
[M+NH4]+ 377.162623 199.6
[M+K]+ 398.091958 194.6
[M+H-H2O]+ 342.126060 180.1
[M+HCOO]- 404.127001 197.6
[M+CH3COO]- 418.142651 196.1
[M+Na-2H]- 380.103466 189.3
[M]+ 359.12825142 189.7
[M]- 359.12934858 189.7
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.