CID 3052052

68380-39-2

Structural Information

Molecular Formula
C22H22O9
SMILES
CC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC2=C(C(=CC(=C2)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C22H22O9/c1-11-7-17(27-13(3)23)21(29-15(5)25)19(9-11)31-20-10-12(2)8-18(28-14(4)24)22(20)30-16(6)26/h7-10H,1-6H3
InChIKey
GHNQXMCRNRWXDS-UHFFFAOYSA-N
Compound name
[2-acetyloxy-3-(2,3-diacetyloxy-5-methylphenoxy)-5-methylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12637 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13365 192.3
[M+Na]+ 453.11559 199.6
[M-H]- 429.11909 199.8
[M+NH4]+ 448.16019 202.2
[M+K]+ 469.08953 200.7
[M+H-H2O]+ 413.12363 183.8
[M+HCOO]- 475.12457 212.4
[M+CH3COO]- 489.14022 230.3
[M+Na-2H]- 451.10104 188.7
[M]+ 430.12582 204.0
[M]- 430.12692 204.0
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

No patent data available for this compound.