CID 44149120

137204-24-1

Structural Information

Molecular Formula
C18H30O13
SMILES
CC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)C)CO)O)O
InChI
InChI=1S/C18H30O13/c1-7(2)16(27)28-15-13(25)11(23)9(4-19)31-18(15,29-8(3)22)17(6-21)14(26)12(24)10(5-20)30-17/h7,9-15,19-21,23-26H,4-6H2,1-3H3/t9-,10-,11-,12-,13+,14+,15-,17+,18-/m1/s1
InChIKey
IXRYFTZFRRSHIE-OPQMOWMWSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

454.16864 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.17592 194.2
[M+Na]+ 477.15786 196.4
[M-H]- 453.16136 192.4
[M+NH4]+ 472.20246 201.1
[M+K]+ 493.13180 199.8
[M+H-H2O]+ 437.16590 192.0
[M+HCOO]- 499.16684 197.6
[M+CH3COO]- 513.18249 220.8
[M+Na-2H]- 475.14331 190.9
[M]+ 454.16809 197.0
[M]- 454.16919 197.0
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