CID 3087264

Ergoline-8-methanol, 9,10-didehydro-1-(1,1-dimethylethyl)-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C20H26N2O
SMILES
CCCCN1C=C2C[C@@H]3C(=C[C@H](CN3C)CO)C4=C2C1=CC=C4
InChI
InChI=1S/C20H26N2O/c1-3-4-8-22-12-15-10-19-17(9-14(13-23)11-21(19)2)16-6-5-7-18(22)20(15)16/h5-7,9,12,14,19,23H,3-4,8,10-11,13H2,1-2H3/t14-,19-/m1/s1
InChIKey
IOVBIZFHKHJTIA-AUUYWEPGSA-N
Compound name
[(6aR,9R)-4-butyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.2045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.211776 178.1
[M+Na]+ 333.193718 186.5
[M-H]- 309.197224 179.4
[M+NH4]+ 328.238323 195.3
[M+K]+ 349.167658 179.6
[M+H-H2O]+ 293.201760 169.7
[M+HCOO]- 355.202701 192.0
[M+CH3COO]- 369.218351 187.8
[M+Na-2H]- 331.179166 180.6
[M]+ 310.20395142 180.1
[M]- 310.20504858 180.1
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