CID 5274128

Ergoline, 8-(hydroxymethyl)-6-methyl-1-.beta.-d-ribofuranosyl-, (8.beta).-

Structural Information

Molecular Formula
C21H28N2O5
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)CO
InChI
InChI=1S/C21H28N2O5/c1-22-7-11(9-24)5-14-13-3-2-4-15-18(13)12(6-16(14)22)8-23(15)21-20(27)19(26)17(10-25)28-21/h2-4,8,11,14,16-17,19-21,24-27H,5-7,9-10H2,1H3/t11-,14-,16-,17-,19-,20-,21-/m1/s1
InChIKey
PQVPZDKAHKYFBK-HCSLTRCHSA-N
Compound name
(2R,3R,4S,5R)-2-[(6aR,9R,10aR)-9-(hydroxymethyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.19983 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20711 192.3
[M+Na]+ 411.18905 198.9
[M-H]- 387.19255 194.3
[M+NH4]+ 406.23365 204.5
[M+K]+ 427.16299 194.0
[M+H-H2O]+ 371.19709 186.2
[M+HCOO]- 433.19803 198.8
[M+CH3COO]- 447.21368 199.8
[M+Na-2H]- 409.17450 188.9
[M]+ 388.19928 191.6
[M]- 388.20038 191.6
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.