CID 68788

Disulergine

Structural Information

Molecular Formula
C17H24N4O2S
SMILES
CN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(C)C
InChI
InChI=1S/C17H24N4O2S/c1-20(2)24(22,23)19-12-8-14-13-5-4-6-15-17(13)11(9-18-15)7-16(14)21(3)10-12/h4-6,9,12,14,16,18-19H,7-8,10H2,1-3H3/t12-,14+,16+/m0/s1
InChIKey
VUEGYUOUAAVYAS-JGGQBBKZSA-N
Compound name
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

9315
Patents

348.162 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.169276 178.3
[M+Na]+ 371.151218 185.3
[M-H]- 347.154724 180.6
[M+NH4]+ 366.195823 194.1
[M+K]+ 387.125158 180.8
[M+H-H2O]+ 331.159260 171.7
[M+HCOO]- 393.160201 188.5
[M+CH3COO]- 407.175851 187.5
[M+Na-2H]- 369.136666 183.2
[M]+ 348.16145142 180.2
[M]- 348.16254858 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe