CID 11987780

N-{3-[(7ar,12as,12bs)-7-oxo-1,3,4,6,7,7a,12a,12b-octahydroindolo[2,3-a]quinolizin-12(2h)-yl]propyl}propane-2-sulfonamide

Structural Information

Molecular Formula
C21H29N3O3S
SMILES
CC(C)S(=O)(=O)NCCCN1C2=CC=CC=C2C3=C1[C@@H]4CCCCN4CC3=O
InChI
InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
InChIKey
LICJTIDRHJECTD-SFHVURJKSA-N
Compound name
N-[3-[(12bS)-7-oxo-1,2,3,4,6,12b-hexahydroindolo[2,3-a]quinolizin-12-yl]propyl]propane-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

403.19296 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20024 195.2
[M+Na]+ 426.18218 201.2
[M-H]- 402.18568 197.5
[M+NH4]+ 421.22678 208.5
[M+K]+ 442.15612 195.8
[M+H-H2O]+ 386.19022 187.9
[M+HCOO]- 448.19116 203.3
[M+CH3COO]- 462.20681 225.1
[M+Na-2H]- 424.16763 196.9
[M]+ 403.19241 197.7
[M]- 403.19351 197.7
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