CID 3069419

84646-84-4

Structural Information

Molecular Formula
C20H20ClNO3
SMILES
C1CCN(C1)CC2OC3C(O2)C4=C(C=CC(=C4)Cl)OC5=CC=CC=C35
InChI
InChI=1S/C20H20ClNO3/c21-13-7-8-17-15(11-13)20-19(14-5-1-2-6-16(14)23-17)24-18(25-20)12-22-9-3-4-10-22/h1-2,5-8,11,18-20H,3-4,9-10,12H2
InChIKey
UXKANJASSHYTGT-UHFFFAOYSA-N
Compound name
1-[(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]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.11316 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12044 182.0
[M+Na]+ 380.10238 190.5
[M-H]- 356.10588 192.3
[M+NH4]+ 375.14698 196.2
[M+K]+ 396.07632 189.3
[M+H-H2O]+ 340.11042 176.5
[M+HCOO]- 402.11136 191.3
[M+CH3COO]- 416.12701 192.4
[M+Na-2H]- 378.08783 182.9
[M]+ 357.11261 182.3
[M]- 357.11371 182.3
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.