CID 3051691

1h-azepine-1-sulfonamide, hexahydro-n-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-

Structural Information

Molecular Formula
C22H30N4O2S
SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CNS(=O)(=O)N5CCCCCC5
InChI
InChI=1S/C22H30N4O2S/c1-25-15-16(13-24-29(27,28)26-9-4-2-3-5-10-26)11-19-18-7-6-8-20-22(18)17(14-23-20)12-21(19)25/h6-8,11,14,16,21,23-24H,2-5,9-10,12-13,15H2,1H3/t16-,21+/m0/s1
InChIKey
DUCNRRSGMWRTJH-HRAATJIYSA-N
Compound name
N-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]azepane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.20895 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21623 198.4
[M+Na]+ 437.19817 206.9
[M+NH4]+ 432.24277 204.9
[M+K]+ 453.17211 201.2
[M-H]- 413.20167 200.3
[M+Na-2H]- 435.18362 200.4
[M]+ 414.20840 200.4
[M]- 414.20950 200.4
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