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]+ 437.27452 204.3
[M+Na]+ 459.25646 205.3
[M-H]- 435.25996 204.0
[M+NH4]+ 454.30106 211.7
[M+K]+ 475.23040 205.4
[M+H-H2O]+ 419.26450 199.3
[M+HCOO]- 481.26544 210.7
[M+CH3COO]- 495.28109 221.4
[M+Na-2H]- 457.24191 199.3
[M]+ 436.26669 207.1
[M]- 436.26779 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.