CID 71507685

Tetarimycin a

Structural Information

Molecular Formula
C21H16O6
SMILES
CC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(C4=C(C3=O)C(=CC(=C4)O)O)(C)C)O
InChI
InChI=1S/C21H16O6/c1-8-4-9(22)5-11-14(8)19(26)16-17(18(11)25)21(2,3)12-6-10(23)7-13(24)15(12)20(16)27/h4-7,22-24H,1-3H3
InChIKey
XQMPGQHPYUKJDG-UHFFFAOYSA-N
Compound name
2,4,9-trihydroxy-7,12,12-trimethyltetracene-5,6,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

364.0947 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10198 180.6
[M+Na]+ 387.08392 193.0
[M-H]- 363.08742 184.6
[M+NH4]+ 382.12852 197.2
[M+K]+ 403.05786 187.9
[M+H-H2O]+ 347.09196 174.1
[M+HCOO]- 409.09290 193.7
[M+CH3COO]- 423.10855 217.9
[M+Na-2H]- 385.06937 183.6
[M]+ 364.09415 183.6
[M]- 364.09525 183.6
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