CID 50986079

(3r,4ar,12br)-3,4a,7,8-tetrahydroxy-3-methyl-2,4,5,12b-tetrahydrotetraphene-1,6-dione

Structural Information

Molecular Formula
C19H18O6
SMILES
C[C@@]1(CC(=O)[C@@H]2C3=C(C(=O)C[C@@]2(C1)O)C(=C4C(=C3)C=CC=C4O)O)O
InChI
InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16-,18-,19-/m0/s1
InChIKey
NNTVQEYUUGBASA-WDSOQIARSA-N
Compound name
(3R,4aR,12bR)-3,4a,7,8-tetrahydroxy-3-methyl-2,4,5,12b-tetrahydrobenzo[a]anthracene-1,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

342.11035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.117626 176.3
[M+Na]+ 365.099568 185.9
[M-H]- 341.103074 177.7
[M+NH4]+ 360.144173 194.5
[M+K]+ 381.073508 180.7
[M+H-H2O]+ 325.107610 170.4
[M+HCOO]- 387.108551 185.7
[M+CH3COO]- 401.124201 185.8
[M+Na-2H]- 363.085016 181.3
[M]+ 342.10980142 174.3
[M]- 342.11089858 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe