CID 25202155

(s)-5'-oxoaverantin(1-)

Structural Information

Molecular Formula
C20H18O8
SMILES
CC(=O)CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
InChI
InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1
InChIKey
JJDSVOQKAOJVOK-LBPRGKRZSA-N
Compound name
1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

386.10016 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 184.1
[M+Na]+ 409.08938 191.8
[M-H]- 385.09288 183.5
[M+NH4]+ 404.13398 194.6
[M+K]+ 425.06332 188.2
[M+H-H2O]+ 369.09742 178.0
[M+HCOO]- 431.09836 194.8
[M+CH3COO]- 445.11401 216.8
[M+Na-2H]- 407.07483 182.8
[M]+ 386.09961 186.4
[M]- 386.10071 186.4
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.