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

16
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

literature stripe

Patent stripe

patents stripe