CID 6447653

6-methyl-3-((3-buten-2-one-4-methyl)-4-oxymethyl)ergoline

Structural Information

Molecular Formula
C21H26N2O2
SMILES
C/C(=C/C(=O)C)/OC[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C21H26N2O2/c1-13(24)7-14(2)25-12-15-8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23(3)11-15/h4-7,10,15,18,20,22H,8-9,11-12H2,1-3H3/b14-7-/t15-,18?,20-/m1/s1
InChIKey
LEUKFYHNMCLDBP-PGGDVDDASA-N
Compound name
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.19943 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20671 182.7
[M+Na]+ 361.18865 194.2
[M+NH4]+ 356.23325 190.4
[M+K]+ 377.16259 188.6
[M-H]- 337.19215 183.4
[M+Na-2H]- 359.17410 183.2
[M]+ 338.19888 184.3
[M]- 338.19998 184.3
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