CID 5287834

(1s)-1,2,3,4-tetrahydro-benzo[c]phenanthrene-2,3,4-triol

Structural Information

Molecular Formula
C18H16O3
SMILES
C1[C@H]([C@H]([C@@H](C2=C1C3=C(C=CC4=CC=CC=C43)C=C2)O)O)O
InChI
InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
InChIKey
WCUHTHVUZQCBTI-KBAYOESNSA-N
Compound name
(2R,3R,4R)-1,2,3,4-tetrahydrobenzo[c]phenanthrene-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10995 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.117226 160.2
[M+Na]+ 303.099168 169.6
[M-H]- 279.102674 163.2
[M+NH4]+ 298.143773 177.7
[M+K]+ 319.073108 163.3
[M+H-H2O]+ 263.107210 153.6
[M+HCOO]- 325.108151 175.4
[M+CH3COO]- 339.123801 171.3
[M+Na-2H]- 301.084616 167.3
[M]+ 280.10940142 158.9
[M]- 280.11049858 158.9
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.