CID 154814138

29278-57-7

Structural Information

Molecular Formula
C22H20O9
SMILES
C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCO1
InChI
InChI=1S/C22H20O9/c23-19-15-1-5-17(6-2-15)21(25)30-13-14-31-22(26)18-7-3-16(4-8-18)20(24)29-12-10-27-9-11-28-19/h1-8H,9-14H2
InChIKey
XQRMWPQRQZCZHJ-UHFFFAOYSA-N
Compound name
3,6,13,16,19-pentaoxatricyclo[19.2.2.28,11]heptacosa-1(24),8,10,21(25),22,26-hexaene-2,7,12,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.11072 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.117996 193.6
[M+Na]+ 451.099938 184.7
[M-H]- 427.103444 173.2
[M+NH4]+ 446.144543 194.6
[M+K]+ 467.073878 193.4
[M+H-H2O]+ 411.107980 193.7
[M+HCOO]- 473.108921 180.3
[M+CH3COO]- 487.124571 189.3
[M+Na-2H]- 449.085386 199.0
[M]+ 428.11017142 192.2
[M]- 428.11126858 192.2
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.