CID 3086909

Brn 5685185

Structural Information

Molecular Formula
C27H32O11
SMILES
CCOC(=O)COC1=CC=CC(=C1C(=O)C)OCC(COC2=C(C(=CC=C2)OCC(=O)OCC)C(=O)C)O
InChI
InChI=1S/C27H32O11/c1-5-33-24(31)15-37-22-11-7-9-20(26(22)17(3)28)35-13-19(30)14-36-21-10-8-12-23(27(21)18(4)29)38-16-25(32)34-6-2/h7-12,19,30H,5-6,13-16H2,1-4H3
InChIKey
YNUYHAQQEQKBKI-UHFFFAOYSA-N
Compound name
ethyl 2-[2-acetyl-3-[3-[2-acetyl-3-(2-ethoxy-2-oxoethoxy)phenoxy]-2-hydroxypropoxy]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.19446 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20174 220.4
[M+Na]+ 555.18368 221.9
[M-H]- 531.18718 224.4
[M+NH4]+ 550.22828 224.0
[M+K]+ 571.15762 223.6
[M+H-H2O]+ 515.19172 210.1
[M+HCOO]- 577.19266 236.4
[M+CH3COO]- 591.20831 246.0
[M+Na-2H]- 553.16913 214.4
[M]+ 532.19391 233.2
[M]- 532.19501 233.2
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

No patent data available for this compound.