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]+ 281.11723 160.2
[M+Na]+ 303.09917 169.6
[M-H]- 279.10267 163.2
[M+NH4]+ 298.14377 177.7
[M+K]+ 319.07311 163.3
[M+H-H2O]+ 263.10721 153.6
[M+HCOO]- 325.10815 175.4
[M+CH3COO]- 339.12380 171.3
[M+Na-2H]- 301.08462 167.3
[M]+ 280.10940 158.9
[M]- 280.11050 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.