CID 131751312

(r)-1-o-[b-d-apiofuranosyl-(1->2)-b-d-glucopyranoside]-1,3-octanediol

Structural Information

Molecular Formula
C21H40O9
SMILES
CCCCCC(CCOC1C(C(C(C(O1)CO)C)O)OC2C(C(CO2)(C)CO)O)O
InChI
InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3
InChIKey
WKMBZTIVAJAWBA-UHFFFAOYSA-N
Compound name
5-[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy-2-(hydroxymethyl)-6-(3-hydroxyoctoxy)-3-methyloxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.26724 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.274516 204.3
[M+Na]+ 459.256458 205.3
[M-H]- 435.259964 204.0
[M+NH4]+ 454.301063 211.7
[M+K]+ 475.230398 205.4
[M+H-H2O]+ 419.264500 199.3
[M+HCOO]- 481.265441 210.7
[M+CH3COO]- 495.281091 221.4
[M+Na-2H]- 457.241906 199.3
[M]+ 436.26669142 207.1
[M]- 436.26778858 207.1
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

No patent data available for this compound.