CID 3051690

1-piperidinesulfonamide, n-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-

Structural Information

Molecular Formula
C21H28N4O2S
SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CNS(=O)(=O)N5CCCCC5
InChI
InChI=1S/C21H28N4O2S/c1-24-14-15(12-23-28(26,27)25-8-3-2-4-9-25)10-18-17-6-5-7-19-21(17)16(13-22-19)11-20(18)24/h5-7,10,13,15,20,22-23H,2-4,8-9,11-12,14H2,1H3/t15-,20+/m0/s1
InChIKey
LHGYWTJSKXETSD-MGPUTAFESA-N
Compound name
N-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperidine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.1933 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20058 190.9
[M+Na]+ 423.18252 201.8
[M+NH4]+ 418.22712 198.6
[M+K]+ 439.15646 194.7
[M-H]- 399.18602 193.4
[M+Na-2H]- 421.16797 193.9
[M]+ 400.19275 193.5
[M]- 400.19385 193.5
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

patents stripe