CID 3078518

(8-beta)-1-((6-methylergolin-8-yl)methyl)-2,4(1h,3h)-pyrimidinedione n(sup 6)-oxide

Structural Information

Molecular Formula
C20H22N4O3
SMILES
C[N+]1(C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CC(=O)NC5=O)[O-]
InChI
InChI=1S/C20H22N4O3/c1-24(27)11-12(10-23-6-5-18(25)22-20(23)26)7-15-14-3-2-4-16-19(14)13(9-21-16)8-17(15)24/h2-6,9,12,15,17,21H,7-8,10-11H2,1H3,(H,22,25,26)/t12-,15+,17+,24?/m0/s1
InChIKey
FVCDYYOIIAFIEM-RTOCZJPTSA-N
Compound name
1-[[(6aR,9S,10aR)-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

366.1692 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17648 186.3
[M+Na]+ 389.15842 202.3
[M+NH4]+ 384.20302 194.9
[M+K]+ 405.13236 196.3
[M-H]- 365.16192 189.1
[M+Na-2H]- 387.14387 190.5
[M]+ 366.16865 189.4
[M]- 366.16975 189.4
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

patents stripe