CID 341579

Nsc373951

Structural Information

Molecular Formula
C27H18O8
SMILES
COC1=CC(=CC(=C1O)OC)C2C3=C(OC4=CC=CC=C4C3=O)OC5=C2C(=O)C6=CC=CC=C6O5
InChI
InChI=1S/C27H18O8/c1-31-18-11-13(12-19(32-2)25(18)30)20-21-23(28)14-7-3-5-9-16(14)33-26(21)35-27-22(20)24(29)15-8-4-6-10-17(15)34-27/h3-12,20,30H,1-2H3
InChIKey
BYLGHYWAFHYSSL-UHFFFAOYSA-N
Compound name
13-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.10016 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.10744 211.5
[M+Na]+ 493.08938 223.5
[M-H]- 469.09288 223.8
[M+NH4]+ 488.13398 218.5
[M+K]+ 509.06332 223.5
[M+H-H2O]+ 453.09742 199.0
[M+HCOO]- 515.09836 225.7
[M+CH3COO]- 529.11401 221.5
[M+Na-2H]- 491.07483 218.3
[M]+ 470.09961 222.0
[M]- 470.10071 222.0
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.