CID 147191

5,12-naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-[(1s)-1-hydroxyethyl]-1-methoxy-, (8s,10s)-

Structural Information

Molecular Formula
C21H20O8
SMILES
CC([C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O)O
InChI
InChI=1S/C21H20O8/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/h3-5,8,11,22-23,25-26,28H,6-7H2,1-2H3/t8?,11-,21-/m0/s1
InChIKey
OWCHPBVMSHIYCQ-VNMREYGJSA-N
Compound name
(7S,9S)-6,7,9,11-tetrahydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1158 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 188.5
[M+Na]+ 423.10502 196.9
[M-H]- 399.10852 188.7
[M+NH4]+ 418.14962 201.5
[M+K]+ 439.07896 193.5
[M+H-H2O]+ 383.11306 182.4
[M+HCOO]- 445.11400 196.1
[M+CH3COO]- 459.12965 219.7
[M+Na-2H]- 421.09047 190.0
[M]+ 400.11525 189.4
[M]- 400.11635 189.4
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.