CID 5380224

Nsc89940

Structural Information

Molecular Formula
C16H27NO4
SMILES
C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC
InChI
InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1
InChIKey
AORFDVNAPHMKAU-IVMMDQJWSA-N
Compound name
[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.194 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.201276 175.6
[M+Na]+ 320.183218 179.0
[M-H]- 296.186724 176.5
[M+NH4]+ 315.227823 193.1
[M+K]+ 336.157158 178.3
[M+H-H2O]+ 280.191260 170.2
[M+HCOO]- 342.192201 189.8
[M+CH3COO]- 356.207851 201.5
[M+Na-2H]- 318.168666 173.0
[M]+ 297.19345142 177.0
[M]- 297.19454858 177.0
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.