CID 443790

Tetracenomycin b2

Structural Information

Molecular Formula
C22H16O8
SMILES
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O)C(=O)OC
InChI
InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3
InChIKey
IPQJRJBZGLDTMW-UHFFFAOYSA-N
Compound name
methyl 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

408.0845 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.091776 189.6
[M+Na]+ 431.073718 200.1
[M-H]- 407.077224 193.3
[M+NH4]+ 426.118323 201.8
[M+K]+ 447.047658 197.2
[M+H-H2O]+ 391.081760 182.1
[M+HCOO]- 453.082701 202.9
[M+CH3COO]- 467.098351 226.1
[M+Na-2H]- 429.059166 191.0
[M]+ 408.08395142 195.9
[M]- 408.08504858 195.9
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

No patent data available for this compound.