CID 83958

7-deoxydoxorubicinone

Structural Information

Molecular Formula
C21H18O8
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](CC4)(C(=O)CO)O)C(=C3C2=O)O)O
InChI
InChI=1S/C21H18O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,22,24,26,28H,5-8H2,1H3/t21-/m1/s1
InChIKey
QHGFPRZWWKUHKF-OAQYLSRUSA-N
Compound name
(9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

35
Patents

398.10016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10744 186.5
[M+Na]+ 421.08938 194.8
[M-H]- 397.09288 187.7
[M+NH4]+ 416.13398 199.9
[M+K]+ 437.06332 191.2
[M+H-H2O]+ 381.09742 179.9
[M+HCOO]- 443.09836 195.9
[M+CH3COO]- 457.11401 219.4
[M+Na-2H]- 419.07483 189.1
[M]+ 398.09961 188.0
[M]- 398.10071 188.0
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