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

5
Patents

342.11035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11763 176.3
[M+Na]+ 365.09957 185.9
[M-H]- 341.10307 177.7
[M+NH4]+ 360.14417 194.5
[M+K]+ 381.07351 180.7
[M+H-H2O]+ 325.10761 170.4
[M+HCOO]- 387.10855 185.7
[M+CH3COO]- 401.12420 185.8
[M+Na-2H]- 363.08502 181.3
[M]+ 342.10980 174.3
[M]- 342.11090 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