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 212.1
[M+Na]+ 347.17300 209.9
[M-H]- 323.17650 210.8
[M+NH4]+ 342.21760 210.9
[M+K]+ 363.14694 210.2
[M+H-H2O]+ 307.18104 206.9
[M+HCOO]- 369.18198 211.1
[M+CH3COO]- 383.19763 211.3
[M+Na-2H]- 345.15845 211.5
[M]+ 324.18323 210.9
[M]- 324.18433 210.9
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.