CID 443801

Dehydrorabelomycin

Structural Information

Molecular Formula
C19H12O5
SMILES
CC1=CC2=CC(=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O
InChI
InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3
InChIKey
PQVIKROZFPIERS-UHFFFAOYSA-N
Compound name
1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

19
Patents

320.06848 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07576 169.3
[M+Na]+ 343.05770 180.8
[M-H]- 319.06120 173.2
[M+NH4]+ 338.10230 185.4
[M+K]+ 359.03164 175.2
[M+H-H2O]+ 303.06574 162.6
[M+HCOO]- 365.06668 184.5
[M+CH3COO]- 379.08233 180.6
[M+Na-2H]- 341.04315 174.0
[M]+ 320.06793 171.0
[M]- 320.06903 171.0
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