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 174.3
[M+Na]+ 324.17815 176.7
[M-H]- 300.18165 172.4
[M+NH4]+ 319.22275 191.9
[M+K]+ 340.15209 170.5
[M+H-H2O]+ 284.18619 175.5
[M+HCOO]- 346.18713 185.0
[M+CH3COO]- 360.20278 187.2
[M+Na-2H]- 322.16360 175.2
[M]+ 301.18838 169.3
[M]- 301.18948 169.3
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.