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

37
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 172.3
[M+Na]+ 377.18356 172.3
[M+NH4]+ 372.22816 172.3
[M+K]+ 393.15750 172.2
[M-H]- 353.18706 172.3
[M+Na-2H]- 375.16901 172.1
[M]+ 354.19379 172.3
[M]- 354.19489 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe