CID 159888

Fumariline

Structural Information

Molecular Formula
C20H17NO5
SMILES
CN1CCC2=CC3=C(C=C2[C@]14CC5=C(C4=O)C6=C(C=C5)OCO6)OCO3
InChI
InChI=1S/C20H17NO5/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/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1
InChIKey
GGQGUBWFVKJOER-FQEVSTJZSA-N
Compound name
(7S)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

37
Patents

351.1107 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 174.8
[M+Na]+ 374.09992 185.2
[M-H]- 350.10342 185.9
[M+NH4]+ 369.14452 192.6
[M+K]+ 390.07386 184.5
[M+H-H2O]+ 334.10796 171.2
[M+HCOO]- 396.10890 186.8
[M+CH3COO]- 410.12455 186.9
[M+Na-2H]- 372.08537 176.1
[M]+ 351.11015 178.6
[M]- 351.11125 178.6
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.