CID 605542

Dihydrofumariline

Structural Information

Molecular Formula
C20H19NO5
SMILES
CN1CCC2=CC3=C(C=C2C14CC5=C(C4O)C6=C(C=C5)OCO6)OCO3
InChI
InChI=1S/C20H19NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7,19,22H,4-5,8-10H2,1H3
InChIKey
AKCAVBOVRWGORC-UHFFFAOYSA-N
Compound name
6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1263 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.133576 175.3
[M+Na]+ 376.115518 185.1
[M-H]- 352.119024 185.1
[M+NH4]+ 371.160123 192.5
[M+K]+ 392.089458 184.1
[M+H-H2O]+ 336.123560 171.9
[M+HCOO]- 398.124501 185.7
[M+CH3COO]- 412.140151 186.7
[M+Na-2H]- 374.100966 176.4
[M]+ 353.12575142 178.3
[M]- 353.12684858 178.3
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.