CID 9802952

7208-47-1

Structural Information

Molecular Formula
C18H26O12
SMILES
CC(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3/t15-,16+,17-,18-/m1/s1
InChIKey
NJVBTKVPPOFGAT-XMTFNYHQSA-N
Compound name
[(2S,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

838
Patents

434.14243 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.149706 210.6
[M+Na]+ 457.131648 221.0
[M-H]- 433.135154 221.1
[M+NH4]+ 452.176253 232.5
[M+K]+ 473.105588 216.8
[M+H-H2O]+ 417.139690 218.8
[M+HCOO]- 479.140631 207.9
[M+CH3COO]- 493.156281 227.4
[M+Na-2H]- 455.117096 206.0
[M]+ 434.14188142 214.4
[M]- 434.14297858 214.4
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

patents stripe