CID 5316626

3,5-diacetyltambulin

Structural Information

Molecular Formula
C22H20O9
SMILES
CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC
InChI
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
InChIKey
AMJOOTWKPBPRPW-UHFFFAOYSA-N
Compound name
[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.11072 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11800 194.4
[M+Na]+ 451.09994 203.8
[M-H]- 427.10344 203.9
[M+NH4]+ 446.14454 204.1
[M+K]+ 467.07388 205.0
[M+H-H2O]+ 411.10798 184.9
[M+HCOO]- 473.10892 214.7
[M+CH3COO]- 487.12457 230.3
[M+Na-2H]- 449.08539 195.8
[M]+ 428.11017 207.7
[M]- 428.11127 207.7
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

No patent data available for this compound.