CID 5042858

Dihydroatranorin

Structural Information

Molecular Formula
C19H20O8
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)CO)O
InChI
InChI=1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3
InChIKey
WHDBRSOTWRZEGF-UHFFFAOYSA-N
Compound name
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 2,4-dihydroxy-3-(hydroxymethyl)-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.1158 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12308 182.5
[M+Na]+ 399.10502 191.0
[M-H]- 375.10852 185.6
[M+NH4]+ 394.14962 192.6
[M+K]+ 415.07896 189.1
[M+H-H2O]+ 359.11306 175.5
[M+HCOO]- 421.11400 198.8
[M+CH3COO]- 435.12965 214.6
[M+Na-2H]- 397.09047 178.8
[M]+ 376.11525 188.0
[M]- 376.11635 188.0
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.