CID 196122

Tribenoside

Structural Information

Molecular Formula
C29H34O6
SMILES
CCOC1[C@@H]([C@H]([C@H](O1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI
InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29?/m1/s1
InChIKey
ULLNJSBQMBKOJH-VIVFLBMVSA-N
Compound name
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

33
References

834
Patents

478.23553 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.24281 220.2
[M+Na]+ 501.22475 232.6
[M+NH4]+ 496.26935 226.1
[M+K]+ 517.19869 226.4
[M-H]- 477.22825 227.9
[M+Na-2H]- 499.21020 227.5
[M]+ 478.23498 224.1
[M]- 478.23608 224.1
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