CID 6436828

Isositsirikine

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CO)C(=O)OC)NC4=CC=CC=C34
InChI
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1
InChIKey
RGXKJLTVROJBKZ-LZNZQLKFSA-N
Compound name
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

354.19434 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 186.4
[M+Na]+ 377.18356 191.7
[M-H]- 353.18706 186.3
[M+NH4]+ 372.22816 199.9
[M+K]+ 393.15750 185.3
[M+H-H2O]+ 337.19160 178.4
[M+HCOO]- 399.19254 195.6
[M+CH3COO]- 413.20819 193.8
[M+Na-2H]- 375.16901 185.5
[M]+ 354.19379 183.5
[M]- 354.19489 183.5
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.