CID 74029760

1-(3-methylbutanoyl)-6-apiosylglucose

Structural Information

Molecular Formula
C16H28O11
SMILES
CC(C)CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O
InChI
InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3
InChIKey
ZIEQNJFDWXPCBV-UHFFFAOYSA-N
Compound name
[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

396.16315 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17043 185.7
[M+Na]+ 419.15237 187.9
[M-H]- 395.15587 185.1
[M+NH4]+ 414.19697 193.7
[M+K]+ 435.12631 189.9
[M+H-H2O]+ 379.16041 181.6
[M+HCOO]- 441.16135 191.8
[M+CH3COO]- 455.17700 210.1
[M+Na-2H]- 417.13782 182.3
[M]+ 396.16260 186.7
[M]- 396.16370 186.7
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.