CID 134024

Tetracenomycin a2

Structural Information

Molecular Formula
C23H18O8
SMILES
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)OC)C(=O)OC
InChI
InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3
InChIKey
BXLGPMDGOMEFBX-UHFFFAOYSA-N
Compound name
methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxotetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

422.10016 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10744 193.8
[M+Na]+ 445.08938 204.2
[M-H]- 421.09288 198.6
[M+NH4]+ 440.13398 206.1
[M+K]+ 461.06332 201.8
[M+H-H2O]+ 405.09742 185.7
[M+HCOO]- 467.09836 208.2
[M+CH3COO]- 481.11401 230.9
[M+Na-2H]- 443.07483 195.0
[M]+ 422.09961 202.1
[M]- 422.10071 202.1
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