CID 3051692

1,1-dimethyl-3-(6-methyl-8-beta-ergolenylmethyl)sulfonamide

Structural Information

Molecular Formula
C18H26N4O2S
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CNS(=O)(=O)N(C)C
InChI
InChI=1S/C18H26N4O2S/c1-21(2)25(23,24)20-9-12-7-15-14-5-4-6-16-18(14)13(10-19-16)8-17(15)22(3)11-12/h4-6,10,12,15,17,19-20H,7-9,11H2,1-3H3/t12-,15?,17+/m0/s1
InChIKey
AWCFXRQDDNRJFB-CZZJGDGRSA-N
Compound name
(6aR,9R)-9-[(dimethylsulfamoylamino)methyl]-7-methyl-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

1
Patents

362.17764 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.184916 182.6
[M+Na]+ 385.166858 189.1
[M-H]- 361.170364 184.7
[M+NH4]+ 380.211463 197.8
[M+K]+ 401.140798 184.4
[M+H-H2O]+ 345.174900 175.8
[M+HCOO]- 407.175841 192.5
[M+CH3COO]- 421.191491 191.4
[M+Na-2H]- 383.152306 187.0
[M]+ 362.17709142 184.8
[M]- 362.17818858 184.8
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

patents stripe