CID 68847

Etisulergine

Structural Information

Molecular Formula
C19H28N4O2S
SMILES
CCN(CC)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1
InChIKey
YHEIHLVIKSTGJE-YXJHDRRASA-N
Compound name
(6aR,9S,10aR)-9-(diethylsulfamoylamino)-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

15
References

851
Patents

376.1933 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.20058 186.9
[M+Na]+ 399.18252 192.9
[M-H]- 375.18602 188.8
[M+NH4]+ 394.22712 201.5
[M+K]+ 415.15646 188.0
[M+H-H2O]+ 359.19056 179.9
[M+HCOO]- 421.19150 196.4
[M+CH3COO]- 435.20715 224.0
[M+Na-2H]- 397.16797 190.8
[M]+ 376.19275 189.3
[M]- 376.19385 189.3
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.