CID 28847

Cyanustine

Structural Information

Molecular Formula
C15H25NO4
SMILES
C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1CCC2)O)O
InChI
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m0/s1
InChIKey
DRVWTOSBCBKXOR-NJZAAPMLSA-N
Compound name
[(8R)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

333
Patents

283.17834 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.185616 171.3
[M+Na]+ 306.167558 174.7
[M-H]- 282.171064 171.0
[M+NH4]+ 301.212163 188.7
[M+K]+ 322.141498 173.4
[M+H-H2O]+ 266.175600 166.3
[M+HCOO]- 328.176541 184.3
[M+CH3COO]- 342.192191 196.1
[M+Na-2H]- 304.153006 168.8
[M]+ 283.17779142 170.5
[M]- 283.17888858 170.5
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.