CID 57506220

15alpha-stemmadenine

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C/C=C\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC
InChI
InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1
InChIKey
MBXJCHZRHROMQA-OSZHWHEXSA-N
Compound name
methyl (1S,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

17
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 215.0
[M+Na]+ 377.18356 212.9
[M-H]- 353.18706 213.8
[M+NH4]+ 372.22816 213.8
[M+K]+ 393.15750 213.2
[M+H-H2O]+ 337.19160 210.0
[M+HCOO]- 399.19254 214.0
[M+CH3COO]- 413.20819 214.1
[M+Na-2H]- 375.16901 214.2
[M]+ 354.19379 213.8
[M]- 354.19489 213.8
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.