CID 135563726

(16r)-deshydroxymethyl-stemmadenine

Structural Information

Molecular Formula
C20H24N2O2
SMILES
C/C=C\1/CN2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC
InChI
InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/b13-3-/t14-,18+/m0/s1
InChIKey
FWGFCRSCPPSXQL-YPSJNGCXSA-N
Compound name
methyl (1R,2R,16E)-16-ethylidene-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
1
Annotation Hits

0
References

0
Patents

324.18378 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19106 172.3
[M+Na]+ 347.17300 172.3
[M+NH4]+ 342.21760 172.3
[M+K]+ 363.14694 172.1
[M-H]- 323.17650 172.3
[M+Na-2H]- 345.15845 172.1
[M]+ 324.18323 172.3
[M]- 324.18433 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.