CID 127693

Tetracenomycin f1

Structural Information

Molecular Formula
C20H14O7
SMILES
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O
InChI
InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)
InChIKey
BJSNGVYBQJIGRT-UHFFFAOYSA-N
Compound name
3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6H-tetracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

31
Patents

366.07394 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08122 179.7
[M+Na]+ 389.06316 189.6
[M-H]- 365.06666 180.9
[M+NH4]+ 384.10776 192.3
[M+K]+ 405.03710 185.1
[M+H-H2O]+ 349.07120 173.3
[M+HCOO]- 411.07214 190.5
[M+CH3COO]- 425.08779 213.9
[M+Na-2H]- 387.04861 181.7
[M]+ 366.07339 181.1
[M]- 366.07449 181.1
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