CID 68848

Mesulergine

Structural Information

Molecular Formula
C18H26N4O2S
SMILES
CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C
InChI
InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
InChIKey
JLVHTNZNKOSCNB-YSVLISHTSA-N
Compound name
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

319
References

2439
Patents

362.17764 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18492 182.6
[M+Na]+ 385.16686 192.9
[M+NH4]+ 380.21146 190.6
[M+K]+ 401.14080 186.9
[M-H]- 361.17036 184.6
[M+Na-2H]- 383.15231 184.6
[M]+ 362.17709 185.0
[M]- 362.17819 185.0
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