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]+ 360.13608 185.0
[M+Na]+ 382.11802 193.4
[M-H]- 358.12152 195.1
[M+NH4]+ 377.16262 199.6
[M+K]+ 398.09196 194.6
[M+H-H2O]+ 342.12606 180.1
[M+HCOO]- 404.12700 197.6
[M+CH3COO]- 418.14265 196.1
[M+Na-2H]- 380.10347 189.3
[M]+ 359.12825 189.7
[M]- 359.12935 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.