CID 56843128

88133-20-4

Structural Information

Molecular Formula
C21H24N4O3
SMILES
CC(=O)O[C@@H]1[C@H](CN([C@H]2[C@H]1C3=C4C(=CNC4=CC=C3)C2)C)CC(C#N)C(=O)N
InChI
InChI=1S/C21H24N4O3/c1-11(26)28-20-14(6-12(8-22)21(23)27)10-25(2)17-7-13-9-24-16-5-3-4-15(18(13)16)19(17)20/h3-5,9,12,14,17,19-20,24H,6-7,10H2,1-2H3,(H2,23,27)/t12?,14-,17+,19+,20+/m0/s1
InChIKey
HJLGAMJBZJURTI-DVGQXHFMSA-N
Compound name
[(6aR,9S,10R,10aR)-9-(3-amino-2-cyano-3-oxopropyl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.18484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19212 194.6
[M+Na]+ 403.17406 202.3
[M-H]- 379.17756 193.7
[M+NH4]+ 398.21866 205.7
[M+K]+ 419.14800 193.8
[M+H-H2O]+ 363.18210 180.3
[M+HCOO]- 425.18304 202.0
[M+CH3COO]- 439.19869 231.7
[M+Na-2H]- 401.15951 192.4
[M]+ 380.18429 188.2
[M]- 380.18539 188.2
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.