CID 71749674

3'h-cyclopropa[1,2]pregna-1,4-diene-3,6,20-trione, 1beta,2beta-dihydro-17-hydroxy-, acetate

Structural Information

Molecular Formula
C24H30O5
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)OC(=O)C
InChI
InChI=1S/C24H30O5/c1-12(25)24(29-13(2)26)8-6-16-14-10-21(28)19-11-20(27)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h11,14-18H,5-10H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
InChIKey
WIRUTYUSQYFQAC-FDTZYFLXSA-N
Compound name
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-6,9-dioxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 197.2
[M+Na]+ 421.19854 205.4
[M-H]- 397.20204 202.6
[M+NH4]+ 416.24314 214.5
[M+K]+ 437.17248 200.9
[M+H-H2O]+ 381.20658 193.1
[M+HCOO]- 443.20752 203.0
[M+CH3COO]- 457.22317 227.8
[M+Na-2H]- 419.18399 196.2
[M]+ 398.20877 199.6
[M]- 398.20987 199.6
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.