CID 471114

Schembl11929030

Structural Information

Molecular Formula
C22H26O10
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC
InChI
InChI=1S/C22H26O10/c1-25-13-9-11(21(23)31-7)15(19(29-5)17(13)27-3)16-12(22(24)32-8)10-14(26-2)18(28-4)20(16)30-6/h9-10H,1-8H3
InChIKey
FSANLGQKDIOZJU-UHFFFAOYSA-N
Compound name
methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

450.1526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15988 197.3
[M+Na]+ 473.14182 205.6
[M-H]- 449.14532 205.1
[M+NH4]+ 468.18642 206.8
[M+K]+ 489.11576 207.8
[M+H-H2O]+ 433.14986 188.1
[M+HCOO]- 495.15080 218.8
[M+CH3COO]- 509.16645 236.0
[M+Na-2H]- 471.12727 194.7
[M]+ 450.15205 213.8
[M]- 450.15315 213.8
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