CID 26477

Trachelanthamin

Structural Information

Molecular Formula
C15H27NO4
SMILES
CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
InChI
InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1
InChIKey
BWQSLRZZOVFVHJ-VYHDIPPYSA-N
Compound name
[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

285.194 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.201276 172.8
[M+Na]+ 308.183218 175.2
[M-H]- 284.186724 172.1
[M+NH4]+ 303.227823 190.0
[M+K]+ 324.157158 174.1
[M+H-H2O]+ 268.191260 167.9
[M+HCOO]- 330.192201 184.4
[M+CH3COO]- 344.207851 196.5
[M+Na-2H]- 306.168666 169.5
[M]+ 285.19345142 170.6
[M]- 285.19454858 170.6
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.