CID 52931505

28-nor-3-oxo-11alpha-acetoxy-with-4-enolide

Structural Information

Molecular Formula
C29H42O5
SMILES
CC1CCC(OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)OC(=O)C)C
InChI
InChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3/t16?,17-,21-,22+,23-,24?,25+,26+,28-,29+/m0/s1
InChIKey
INZKQBNBXNYQRQ-YVGPYMOQSA-N
Compound name
[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-(5-methyl-6-oxooxan-2-yl)ethyl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.30322 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.31050 215.6
[M+Na]+ 493.29244 217.4
[M-H]- 469.29594 221.9
[M+NH4]+ 488.33704 230.4
[M+K]+ 509.26638 213.9
[M+H-H2O]+ 453.30048 208.2
[M+HCOO]- 515.30142 217.7
[M+CH3COO]- 529.31707 241.1
[M+Na-2H]- 491.27789 208.5
[M]+ 470.30267 209.7
[M]- 470.30377 209.7
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.