CID 102445145

0238a0dkj3

Structural Information

Molecular Formula
C21H29N3O3S
SMILES
CCNC(=O)C(C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C)S(=O)(=O)C
InChI
InChI=1S/C21H29N3O3S/c1-4-22-21(25)19(28(3,26)27)9-13-8-16-15-6-5-7-17-20(15)14(11-23-17)10-18(16)24(2)12-13/h5-7,11,13,16,18-19,23H,4,8-10,12H2,1-3H3,(H,22,25)/t13-,16+,18+,19?/m0/s1
InChIKey
HGZMXIHVYCKVIV-HYBZBHLBSA-N
Compound name
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethyl-2-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.19296 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20024 195.8
[M+Na]+ 426.18218 200.9
[M-H]- 402.18568 196.1
[M+NH4]+ 421.22678 208.7
[M+K]+ 442.15612 195.6
[M+H-H2O]+ 386.19022 189.3
[M+HCOO]- 448.19116 201.4
[M+CH3COO]- 462.20681 224.2
[M+Na-2H]- 424.16763 196.8
[M]+ 403.19241 197.8
[M]- 403.19351 197.8
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.