CID 3064764

1h-imidazole-5-carboxylic acid, 4-methyl-1-(((8-beta)-6-methylergolin-8-yl)methyl)-, ethyl ester

Structural Information

Molecular Formula
C23H28N4O2
SMILES
CCOC(=O)C1=C(N=CN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C)C
InChI
InChI=1S/C23H28N4O2/c1-4-29-23(28)22-14(2)25-13-27(22)12-15-8-18-17-6-5-7-19-21(17)16(10-24-19)9-20(18)26(3)11-15/h5-7,10,13,15,18,20,24H,4,8-9,11-12H2,1-3H3/t15-,18?,20-/m1/s1
InChIKey
CPVNQJYVIFIEIG-FBOUHOSPSA-N
Compound name
ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

392.22122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22850 197.7
[M+Na]+ 415.21044 210.3
[M+NH4]+ 410.25504 204.6
[M+K]+ 431.18438 206.6
[M-H]- 391.21394 199.4
[M+Na-2H]- 413.19589 198.9
[M]+ 392.22067 199.8
[M]- 392.22177 199.8
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