CID 171118585

4-o-beta-d-glucopyranosyloxy-1-hydroxy-6-(e)-tetradecene-8,10,12-triyne

Structural Information

Molecular Formula
C20H26O7
SMILES
CC#CC#CC#C/C=C/CC(CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-11-15(12-10-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8+/t15?,16-,17-,18+,19-,20-/m1/s1
InChIKey
DHDWLIKNTLCHQY-CKPIDSMRSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-1-hydroxytetradec-6-en-8,10,12-triyn-4-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.16785 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 179.3
[M+Na]+ 401.15707 185.8
[M-H]- 377.16057 180.2
[M+NH4]+ 396.20167 182.9
[M+K]+ 417.13101 182.2
[M+H-H2O]+ 361.16511 168.0
[M+HCOO]- 423.16605 178.1
[M+CH3COO]- 437.18170 237.3
[M+Na-2H]- 399.14252 174.8
[M]+ 378.16730 171.3
[M]- 378.16840 171.3
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.