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]+ 311.17540 175.0
[M+Na]+ 333.15734 182.1
[M-H]- 309.16084 175.9
[M+NH4]+ 328.20194 191.5
[M+K]+ 349.13128 175.6
[M+H-H2O]+ 293.16538 166.8
[M+HCOO]- 355.16632 187.4
[M+CH3COO]- 369.18197 184.2
[M+Na-2H]- 331.14279 176.9
[M]+ 310.16757 174.3
[M]- 310.16867 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