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
1
Annotation Hits

0
References

0
Patents

285.194 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.20128 172.8
[M+Na]+ 308.18322 175.2
[M-H]- 284.18672 172.1
[M+NH4]+ 303.22782 190.0
[M+K]+ 324.15716 174.1
[M+H-H2O]+ 268.19126 167.9
[M+HCOO]- 330.19220 184.4
[M+CH3COO]- 344.20785 196.5
[M+Na-2H]- 306.16867 169.5
[M]+ 285.19345 170.6
[M]- 285.19455 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.