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

4
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

literature stripe

Patent stripe

patents stripe