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

5
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

literature stripe

Patent stripe

patents stripe