CID 14153949

Schembl10650443

Structural Information

Molecular Formula
C18H30O9
SMILES
CC(C)C(=O)O[C@@H]1[C@H](OC([C@@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)O)CO
InChI
InChI=1S/C18H30O9/c1-8(2)15(20)25-12-11(7-19)24-18(23)14(27-17(22)10(5)6)13(12)26-16(21)9(3)4/h8-14,18-19,23H,7H2,1-6H3/t11-,12-,13+,14-,18?/m1/s1
InChIKey
NVEWKQZGZJWFKH-SXHVGMSVSA-N
Compound name
[(2R,3R,4S,5R)-6-hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

390.189 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19628 186.8
[M+Na]+ 413.17822 189.0
[M-H]- 389.18172 187.3
[M+NH4]+ 408.22282 195.5
[M+K]+ 429.15216 192.1
[M+H-H2O]+ 373.18626 180.9
[M+HCOO]- 435.18720 196.8
[M+CH3COO]- 449.20285 220.5
[M+Na-2H]- 411.16367 179.2
[M]+ 390.18845 191.5
[M]- 390.18955 191.5
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

patents stripe