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]+ 409.09178 189.6
[M+Na]+ 431.07372 200.1
[M-H]- 407.07722 193.3
[M+NH4]+ 426.11832 201.8
[M+K]+ 447.04766 197.2
[M+H-H2O]+ 391.08176 182.1
[M+HCOO]- 453.08270 202.9
[M+CH3COO]- 467.09835 226.1
[M+Na-2H]- 429.05917 191.0
[M]+ 408.08395 195.9
[M]- 408.08505 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.