CID 200637

((6-methyl-8-beta-ergolinyl)methyl)carbamic acid ethyl ester

Structural Information

Molecular Formula
C19H25N3O2
SMILES
CCOC(=O)NC[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C19H25N3O2/c1-3-24-19(23)21-9-12-7-15-14-5-4-6-16-18(14)13(10-20-16)8-17(15)22(2)11-12/h4-6,10,12,15,17,20H,3,7-9,11H2,1-2H3,(H,21,23)/t12-,15?,17+/m0/s1
InChIKey
MPYLLEFSSGNSNY-CZZJGDGRSA-N
Compound name
ethyl N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.19467 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.20195 178.2
[M+Na]+ 350.18389 184.1
[M-H]- 326.18739 179.0
[M+NH4]+ 345.22849 193.8
[M+K]+ 366.15783 178.5
[M+H-H2O]+ 310.19193 169.8
[M+HCOO]- 372.19287 191.5
[M+CH3COO]- 386.20852 186.9
[M+Na-2H]- 348.16934 181.0
[M]+ 327.19412 177.5
[M]- 327.19522 177.5
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.