CID 49787035

Cis-3,4-phenanthrenedihydrodiol-4-carboxylate

Structural Information

Molecular Formula
C15H12O4
SMILES
C1=CC=C2C(=C1)C=CC3=C2[C@]([C@@H](C=C3)O)(C(=O)O)O
InChI
InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/t12-,15-/m1/s1
InChIKey
WBAZPUVNIAXCFM-IUODEOHRSA-N
Compound name
(3R,4S)-3,4-dihydroxy-3H-phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.07355 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.080826 154.8
[M+Na]+ 279.062768 163.5
[M-H]- 255.066274 156.8
[M+NH4]+ 274.107373 173.8
[M+K]+ 295.036708 159.0
[M+H-H2O]+ 239.070810 149.2
[M+HCOO]- 301.071751 170.8
[M+CH3COO]- 315.087401 189.2
[M+Na-2H]- 277.048216 161.8
[M]+ 256.07300142 153.5
[M]- 256.07409858 153.5
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

No patent data available for this compound.