CID 5274127

Ergoline, 9,10-didehydro-8-(hydroxymethyl)-6-methyl-1-.beta.-d-ribofuranosyl-, (8.beta.)-

Structural Information

Molecular Formula
C21H26N2O5
SMILES
CN1C[C@@H](C=C2[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/C21H26N2O5/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/h2-5,8,11,16-17,19-21,24-27H,6-7,9-10H2,1H3/t11-,16-,17-,19-,20-,21-/m1/s1
InChIKey
QKYZPXICRPCPDI-QDFYVKJESA-N
Compound name
(2R,3R,4S,5R)-2-[(6aR,9R)-9-(hydroxymethyl)-7-methyl-6,6a,8,9-tetrahydroindolo[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

386.18417 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19145 191.3
[M+Na]+ 409.17339 198.8
[M-H]- 385.17689 193.7
[M+NH4]+ 404.21799 203.7
[M+K]+ 425.14733 193.9
[M+H-H2O]+ 369.18143 185.1
[M+HCOO]- 431.18237 199.2
[M+CH3COO]- 445.19802 199.3
[M+Na-2H]- 407.15884 188.8
[M]+ 386.18362 192.0
[M]- 386.18472 192.0
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.