CID 8226

Methylergonovine

Structural Information

Molecular Formula
C20H25N3O2
SMILES
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
InChIKey
UNBRKDKAWYKMIV-QWQRMKEZSA-N
Compound name
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

621
References

4304
Patents

339.19467 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.20195 181.5
[M+Na]+ 362.18389 192.2
[M+NH4]+ 357.22849 188.7
[M+K]+ 378.15783 187.5
[M-H]- 338.18739 182.4
[M+Na-2H]- 360.16934 182.4
[M]+ 339.19412 183.0
[M]- 339.19522 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe