CID 18397962

Songorine diacetate

Structural Information

Molecular Formula
C26H35NO5
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C26H35NO5/c1-6-27-12-24(5)8-7-21(31-14(3)28)26-19(24)9-17(22(26)27)25-11-16(18(30)10-20(25)26)13(2)23(25)32-15(4)29/h16-17,19-23H,2,6-12H2,1,3-5H3/t16-,17+,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1
InChIKey
UWFHTWFQCDQGKI-UQLLBUQISA-N
Compound name
[(1R,2R,5R,7R,8R,9R,10R,13R,16S,17R)-7-acetyloxy-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.25153 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.25881 204.3
[M+Na]+ 464.24075 209.0
[M-H]- 440.24425 207.1
[M+NH4]+ 459.28535 227.8
[M+K]+ 480.21469 203.0
[M+H-H2O]+ 424.24879 199.4
[M+HCOO]- 486.24973 207.9
[M+CH3COO]- 500.26538 236.4
[M+Na-2H]- 462.22620 198.2
[M]+ 441.25098 204.4
[M]- 441.25208 204.4
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

No patent data available for this compound.