CID 13423627

3'h-cyclopropa[1,2]pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-6-chloro-1,2-dihydro-7-hydroxy-, (1beta,2beta,6beta,7alpha)-

Structural Information

Molecular Formula
C24H31ClO5
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H](C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)O)C)OC(=O)C
InChI
InChI=1S/C24H31ClO5/c1-11(26)24(30-12(2)27)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(28)10-17(23)20(25)21(19)29/h10,13-16,19-21,29H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20+,21+,22+,23+,24+/m1/s1
InChIKey
MQCUOQYFPPINFT-SXXHTHPYSA-N
Compound name
[(1S,2S,3S,5R,9S,10S,11R,12S,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-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

3
Patents

434.186 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.19328 200.9
[M+Na]+ 457.17522 209.8
[M-H]- 433.17872 205.0
[M+NH4]+ 452.21982 217.4
[M+K]+ 473.14916 204.0
[M+H-H2O]+ 417.18326 198.6
[M+HCOO]- 479.18420 201.1
[M+CH3COO]- 493.19985 230.9
[M+Na-2H]- 455.16067 199.0
[M]+ 434.18545 204.9
[M]- 434.18655 204.9
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

patents stripe