CID 3078516

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

Structural Information

Molecular Formula
C19H20N4O3
SMILES
C[N+]1(C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)N5C=CC(=O)NC5=O)[O-]
InChI
InChI=1S/C19H20N4O3/c1-23(26)10-12(22-6-5-17(24)21-19(22)25)8-14-13-3-2-4-15-18(13)11(9-20-15)7-16(14)23/h2-6,9,12,14,16,20H,7-8,10H2,1H3,(H,21,24,25)/t12-,14-,16-,23?/m1/s1
InChIKey
SCIZSVSTEYOOKA-BVAWBXFDSA-N
Compound name
1-[(6aR,9R,10aR)-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.15353 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16081 181.5
[M+Na]+ 375.14275 190.3
[M-H]- 351.14625 181.7
[M+NH4]+ 370.18735 193.6
[M+K]+ 391.11669 177.0
[M+H-H2O]+ 335.15079 175.3
[M+HCOO]- 397.15173 190.7
[M+CH3COO]- 411.16738 200.4
[M+Na-2H]- 373.12820 188.0
[M]+ 352.15298 176.2
[M]- 352.15408 176.2
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.