CID 22581

Heliotrine, n-oxide

Structural Information

Molecular Formula
C16H27NO6
SMILES
CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@@H]1[C@H](CC2)O)[O-])O
InChI
InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14-,16?,17?/m0/s1
InChIKey
QSTHEUSPIBEICI-ORJSOOTCSA-N
Compound name
[(7S,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

329.18384 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.19112 173.8
[M+Na]+ 352.17306 179.2
[M+NH4]+ 347.21766 179.6
[M+K]+ 368.14700 182.0
[M-H]- 328.17656 170.8
[M+Na-2H]- 350.15851 172.8
[M]+ 329.18329 173.3
[M]- 329.18439 173.3
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.