CID 10523

Trachelanthine

Structural Information

Molecular Formula
C15H27NO5
SMILES
CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
InChI
InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
InChIKey
DLNWZIVYKQXLTN-CGYUPCHJSA-N
Compound name
[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.18893 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19621 168.7
[M+Na]+ 324.17815 173.4
[M+NH4]+ 319.22275 175.1
[M+K]+ 340.15209 175.9
[M-H]- 300.18165 165.9
[M+Na-2H]- 322.16360 167.6
[M]+ 301.18838 168.0
[M]- 301.18948 168.0
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.