CID 16202704

Tbe-31

Structural Information

Molecular Formula
C21H18N2O2
SMILES
C[C@]12C=C(C(=O)C([C@@H]1CC[C@@]3(C2=CC(=O)C(=C3)C#N)C#C)(C)C)C#N
InChI
InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16-,20-,21-/m0/s1
InChIKey
ISZIRXMFUSQQOS-NDXORKPFSA-N
Compound name
(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

70
Patents

330.13684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14412 183.9
[M+Na]+ 353.12606 195.9
[M-H]- 329.12956 189.0
[M+NH4]+ 348.17066 193.4
[M+K]+ 369.10000 184.1
[M+H-H2O]+ 313.13410 173.0
[M+HCOO]- 375.13504 186.5
[M+CH3COO]- 389.15069 187.1
[M+Na-2H]- 351.11151 182.3
[M]+ 330.13629 176.5
[M]- 330.13739 176.5
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

patents stripe