CID 168011813

7-acetylintermedine n-oxide

Structural Information

Molecular Formula
C17H27NO7
SMILES
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
InChI
InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+,18?/m1/s1
InChIKey
LQRKAEIDKZNCJO-MYWVZKBFSA-N
Compound name
[(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.17874 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18602 184.1
[M+Na]+ 380.16796 187.0
[M-H]- 356.17146 182.7
[M+NH4]+ 375.21256 199.5
[M+K]+ 396.14190 181.5
[M+H-H2O]+ 340.17600 185.6
[M+HCOO]- 402.17694 195.0
[M+CH3COO]- 416.19259 197.2
[M+Na-2H]- 378.15341 184.4
[M]+ 357.17819 183.0
[M]- 357.17929 183.0
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.