CID 53297358

12-deoxyaklanoate

Structural Information

Molecular Formula
C21H18O7
SMILES
CCC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O
InChI
InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)
InChIKey
GOOWFUBMXUJYPR-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-10-oxo-3-(3-oxopentanoyl)-9H-anthracen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

5
Patents

382.10526 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11254 183.6
[M+Na]+ 405.09448 190.4
[M-H]- 381.09798 185.0
[M+NH4]+ 400.13908 195.2
[M+K]+ 421.06842 186.9
[M+H-H2O]+ 365.10252 177.0
[M+HCOO]- 427.10346 196.3
[M+CH3COO]- 441.11911 218.5
[M+Na-2H]- 403.07993 182.8
[M]+ 382.10471 186.2
[M]- 382.10581 186.2
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.