CID 131751537

6'-apiosyllotaustralin

Structural Information

Molecular Formula
C16H27NO10
SMILES
CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3
InChIKey
NUKMOAMTVXXKKG-UHFFFAOYSA-N
Compound name
2-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16348 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17076 181.7
[M+Na]+ 416.15270 186.9
[M-H]- 392.15620 181.2
[M+NH4]+ 411.19730 187.7
[M+K]+ 432.12664 187.3
[M+H-H2O]+ 376.16074 170.7
[M+HCOO]- 438.16168 186.4
[M+CH3COO]- 452.17733 219.8
[M+Na-2H]- 414.13815 180.2
[M]+ 393.16293 177.4
[M]- 393.16403 177.4
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.