CID 51051609

6-(2-propenyl)-ergoline-8-carboxylic acid methyl ester

Structural Information

Molecular Formula
C19H22N2O2
SMILES
COC(=O)C1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C
InChI
InChI=1S/C19H22N2O2/c1-3-7-21-11-13(19(22)23-2)8-15-14-5-4-6-16-18(14)12(10-20-16)9-17(15)21/h3-6,10,13,15,17,20H,1,7-9,11H2,2H3/t13?,15-,17-/m1/s1
InChIKey
IACRGBGBDYCBKO-RJPUVWTNSA-N
Compound name
methyl (6aR,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.16812 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.175396 175.0
[M+Na]+ 333.157338 182.1
[M-H]- 309.160844 175.9
[M+NH4]+ 328.201943 191.5
[M+K]+ 349.131278 175.6
[M+H-H2O]+ 293.165380 166.8
[M+HCOO]- 355.166321 187.4
[M+CH3COO]- 369.181971 184.2
[M+Na-2H]- 331.142786 176.9
[M]+ 310.16757142 174.3
[M]- 310.16866858 174.3
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