CID 3078517

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

Structural Information

Molecular Formula
C21H24N4O3
SMILES
C[N+]1(C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CCN5C=CC(=O)NC5=O)[O-]
InChI
InChI=1S/C21H24N4O3/c1-25(28)12-13(5-7-24-8-6-19(26)23-21(24)27)9-16-15-3-2-4-17-20(15)14(11-22-17)10-18(16)25/h2-4,6,8,11,13,16,18,22H,5,7,9-10,12H2,1H3,(H,23,26,27)/t13-,16-,18-,25?/m1/s1
InChIKey
KJZSPMYOFNESJN-FIGSNXMJSA-N
Compound name
1-[2-[(6aR,9S,10aR)-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]ethyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.18484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19212 190.4
[M+Na]+ 403.17406 198.2
[M-H]- 379.17756 190.2
[M+NH4]+ 398.21866 201.2
[M+K]+ 419.14800 184.5
[M+H-H2O]+ 363.18210 183.7
[M+HCOO]- 425.18304 198.8
[M+CH3COO]- 439.19869 206.2
[M+Na-2H]- 401.15951 195.8
[M]+ 380.18429 185.6
[M]- 380.18539 185.6
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.