CID 906426

Heliotrine

Structural Information

Molecular Formula
C16H27NO5
SMILES
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
InChI
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
InChIKey
LMFKRLGHEKVMNT-UJDVCPFMSA-N
Compound name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

57
References

60
Patents

313.18893 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.19621 173.1
[M+Na]+ 336.17815 177.2
[M+NH4]+ 331.22275 177.4
[M+K]+ 352.15209 179.9
[M-H]- 312.18165 169.3
[M+Na-2H]- 334.16360 170.8
[M]+ 313.18838 172.0
[M]- 313.18948 172.0
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

patents stripe