CID 3074685

(5r,8r,10r)-6-propyl-8-(1,2,4-triazol-1-ylmethyl)ergoline maleate

Structural Information

Molecular Formula
C20H25N5
SMILES
CCCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=NC=N5
InChI
InChI=1S/C20H25N5/c1-2-6-24-10-14(11-25-13-21-12-23-25)7-17-16-4-3-5-18-20(16)15(9-22-18)8-19(17)24/h3-5,9,12-14,17,19,22H,2,6-8,10-11H2,1H3/t14-,17?,19-/m1/s1
InChIKey
JCHWMUQNXYEVHW-LJMFKLJISA-N
Compound name
(6aR,9R)-7-propyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.211 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.21828 183.0
[M+Na]+ 358.20022 190.8
[M-H]- 334.20372 183.6
[M+NH4]+ 353.24482 195.9
[M+K]+ 374.17416 182.8
[M+H-H2O]+ 318.20826 171.7
[M+HCOO]- 380.20920 193.6
[M+CH3COO]- 394.22485 190.9
[M+Na-2H]- 356.18567 183.3
[M]+ 335.21045 181.8
[M]- 335.21155 181.8
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.