CID 49787019

8-demethyltetracenomycin c

Structural Information

Molecular Formula
C22H18O11
SMILES
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)O)O)C(=O)OC
InChI
InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1
InChIKey
DFURSAVCHZIKSU-STZQEDGTSA-N
Compound name
methyl (6aR,7S,10aR)-3,6a,7,10a,12-pentahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

458.0849 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09218 195.6
[M+Na]+ 481.07412 205.6
[M-H]- 457.07762 196.3
[M+NH4]+ 476.11872 208.1
[M+K]+ 497.04806 204.7
[M+H-H2O]+ 441.08216 190.1
[M+HCOO]- 503.08310 203.1
[M+CH3COO]- 517.09875 231.3
[M+Na-2H]- 479.05957 198.5
[M]+ 458.08435 201.4
[M]- 458.08545 201.4
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.