CID 83843

Daunomycinone

Structural Information

Molecular Formula
C21H18O8
SMILES
CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O
InChI
InChI=1S/C21H18O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,11,23,25-26,28H,6-7H2,1-2H3/t11-,21-/m0/s1
InChIKey
YOFDHOWPGULAQF-MQJDWESPSA-N
Compound name
(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

991
Patents

398.10016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10744 186.4
[M+Na]+ 421.08938 195.6
[M-H]- 397.09288 188.0
[M+NH4]+ 416.13398 200.2
[M+K]+ 437.06332 192.2
[M+H-H2O]+ 381.09742 180.1
[M+HCOO]- 443.09836 195.7
[M+CH3COO]- 457.11401 220.9
[M+Na-2H]- 419.07483 188.4
[M]+ 398.09961 188.4
[M]- 398.10071 188.4
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