CID 196730

Tetracenomycin d3(2-)

Structural Information

Molecular Formula
C20H12O8
SMILES
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O
InChI
InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)
InChIKey
OXCNORDLEQIUCT-UHFFFAOYSA-N
Compound name
3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

9
Patents

380.05322 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06050 181.1
[M+Na]+ 403.04244 191.7
[M-H]- 379.04594 182.6
[M+NH4]+ 398.08704 193.1
[M+K]+ 419.01638 187.7
[M+H-H2O]+ 363.05048 174.7
[M+HCOO]- 425.05142 192.1
[M+CH3COO]- 439.06707 217.5
[M+Na-2H]- 401.02789 182.7
[M]+ 380.05267 183.7
[M]- 380.05377 183.7
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