CID 44257412

Dalbinol

Structural Information

Molecular Formula
C23H22O8
SMILES
COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC
InChI
InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3
InChIKey
MYQAATJJIDGOMQ-UHFFFAOYSA-N
Compound name
13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

4
Patents

426.13147 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13875 195.7
[M+Na]+ 449.12069 203.6
[M-H]- 425.12419 202.0
[M+NH4]+ 444.16529 207.9
[M+K]+ 465.09463 203.4
[M+H-H2O]+ 409.12873 189.2
[M+HCOO]- 471.12967 203.5
[M+CH3COO]- 485.14532 204.7
[M+Na-2H]- 447.10614 198.9
[M]+ 426.13092 201.3
[M]- 426.13202 201.3
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.