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]+ 257.08083 154.8
[M+Na]+ 279.06277 163.5
[M-H]- 255.06627 156.8
[M+NH4]+ 274.10737 173.8
[M+K]+ 295.03671 159.0
[M+H-H2O]+ 239.07081 149.2
[M+HCOO]- 301.07175 170.8
[M+CH3COO]- 315.08740 189.2
[M+Na-2H]- 277.04822 161.8
[M]+ 256.07300 153.5
[M]- 256.07410 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.