CID 53297359

Methyl aklanonate

Structural Information

Molecular Formula
C22H18O8
SMILES
CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O
InChI
InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3
InChIKey
IDEZUESUWKFILV-UHFFFAOYSA-N
Compound name
methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)anthracen-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

54
Patents

410.10016 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10744 188.2
[M+Na]+ 433.08938 195.8
[M-H]- 409.09288 191.1
[M+NH4]+ 428.13398 199.4
[M+K]+ 449.06332 193.3
[M+H-H2O]+ 393.09742 181.1
[M+HCOO]- 455.09836 202.3
[M+CH3COO]- 469.11401 226.0
[M+Na-2H]- 431.07483 187.0
[M]+ 410.09961 193.9
[M]- 410.10071 193.9
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