CID 3076365

Brn 4198423

Structural Information

Molecular Formula
C21H30O2
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C[C@]4(CC[C@@H]23)C)C
InChI
InChI=1S/C21H30O2/c1-13(22)17-6-7-19-16-8-10-20(2)12-14(23)4-5-18(20)15(16)9-11-21(17,19)3/h16-17,19H,4-12H2,1-3H3/t16-,17-,19+,20-,21-/m1/s1
InChIKey
FNFWRTXVYHHWIF-JBYOPCTKSA-N
Compound name
(5R,8S,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22458 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 178.9
[M+Na]+ 337.21380 183.9
[M-H]- 313.21730 183.1
[M+NH4]+ 332.25840 202.0
[M+K]+ 353.18774 178.3
[M+H-H2O]+ 297.22184 172.5
[M+HCOO]- 359.22278 188.5
[M+CH3COO]- 373.23843 188.0
[M+Na-2H]- 335.19925 177.9
[M]+ 314.22403 172.4
[M]- 314.22513 172.4
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.