CID 154699765

Ns00117501

Structural Information

Molecular Formula
C21H34O8
SMILES
C/C(=C\CC/C(=C/CO)/C)/CC/C=C(\C)/COC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1
InChIKey
LJYACKYHFNLLNS-XNBWETQDSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.22537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23265 200.6
[M+Na]+ 437.21459 203.3
[M+NH4]+ 432.25919 203.8
[M+K]+ 453.18853 203.1
[M-H]- 413.21809 195.7
[M+Na-2H]- 435.20004 193.9
[M]+ 414.22482 198.6
[M]- 414.22592 198.6
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.