CID 134715781

1384242-56-1

Structural Information

Molecular Formula
C28H31ClO10
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
InChI
InChI=1S/C28H31ClO10/c1-6-34-22-10-7-19(8-11-22)13-21-14-20(9-12-23(21)29)24-25(35-15(2)30)26(36-16(3)31)27(37-17(4)32)28(39-24)38-18(5)33/h7-12,14,24-28H,6,13H2,1-5H3/t24-,25-,26+,27-,28-/m0/s1
InChIKey
SLGJUMBXNGOSHR-KLMIGJKJSA-N
Compound name
[(2R,3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1606 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.16788 225.0
[M+Na]+ 585.14982 229.3
[M-H]- 561.15332 235.0
[M+NH4]+ 580.19442 228.5
[M+K]+ 601.12376 230.1
[M+H-H2O]+ 545.15786 215.8
[M+HCOO]- 607.15880 235.0
[M+CH3COO]- 621.17445 252.5
[M+Na-2H]- 583.13527 218.5
[M]+ 562.16005 237.0
[M]- 562.16115 237.0
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.