CID 156620227

(9beta,11beta,16alpha)-21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C26H32O7
SMILES
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C
InChI
InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1
InChIKey
QMZVJUWCRCSUBK-IMVJAPFGSA-N
Compound name
[2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2148 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22208 198.9
[M+Na]+ 479.20402 208.2
[M-H]- 455.20752 207.6
[M+NH4]+ 474.24862 215.6
[M+K]+ 495.17796 209.4
[M+H-H2O]+ 439.21206 196.2
[M+HCOO]- 501.21300 200.9
[M+CH3COO]- 515.22865 207.7
[M+Na-2H]- 477.18947 201.9
[M]+ 456.21425 208.0
[M]- 456.21535 208.0
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.