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]+ 431.133646 192.3
[M+Na]+ 453.115588 199.6
[M-H]- 429.119094 199.8
[M+NH4]+ 448.160193 202.2
[M+K]+ 469.089528 200.7
[M+H-H2O]+ 413.123630 183.8
[M+HCOO]- 475.124571 212.4
[M+CH3COO]- 489.140221 230.3
[M+Na-2H]- 451.101036 188.7
[M]+ 430.12582142 204.0
[M]- 430.12691858 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.