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]+ 345.20604 186.5
[M+Na]+ 367.18798 198.1
[M-H]- 343.19148 188.1
[M+NH4]+ 362.23258 207.4
[M+K]+ 383.16192 184.7
[M+H-H2O]+ 327.19602 176.5
[M+HCOO]- 389.19696 190.7
[M+CH3COO]- 403.21261 194.1
[M+Na-2H]- 365.17343 186.9
[M]+ 344.19821 177.2
[M]- 344.19931 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.