CID 71751537

105186-34-3

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O)OO
InChI
InChI=1S/C21H28O4/c1-4-20(23)9-7-16-18-13(2)11-14-12-15(22)5-10-21(14,25-24)17(18)6-8-19(16,20)3/h1,12-13,16-18,23-24H,5-11H2,2-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKey
RURMXFRHKGLDHX-GWXLLEQUSA-N
Compound name
(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.206036 186.5
[M+Na]+ 367.187978 198.1
[M-H]- 343.191484 188.1
[M+NH4]+ 362.232583 207.4
[M+K]+ 383.161918 184.7
[M+H-H2O]+ 327.196020 176.5
[M+HCOO]- 389.196961 190.7
[M+CH3COO]- 403.212611 194.1
[M+Na-2H]- 365.173426 186.9
[M]+ 344.19821142 177.2
[M]- 344.19930858 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.