CID 3058124

74627-51-3

Structural Information

Molecular Formula
C26H31N3O3S
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C(=O)NCC5=CC=CC=C5)S(=O)(=O)C
InChI
InChI=1S/C26H31N3O3S/c1-29-16-18(11-21-20-9-6-10-22-25(20)19(15-27-22)13-23(21)29)12-24(33(2,31)32)26(30)28-14-17-7-4-3-5-8-17/h3-10,15,18,21,23-24,27H,11-14,16H2,1-2H3,(H,28,30)/t18-,21?,23+,24?/m0/s1
InChIKey
YEGPEFJMNJZVOR-QZPWXEBDSA-N
Compound name
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.20862 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.21590 209.9
[M+Na]+ 488.19784 213.9
[M-H]- 464.20134 213.0
[M+NH4]+ 483.24244 219.5
[M+K]+ 504.17178 207.5
[M+H-H2O]+ 448.20588 201.7
[M+HCOO]- 510.20682 215.2
[M+CH3COO]- 524.22247 215.7
[M+Na-2H]- 486.18329 211.1
[M]+ 465.20807 210.9
[M]- 465.20917 210.9
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.