CID 3056428

73771-71-8

Structural Information

Molecular Formula
C28H44O6
SMILES
CCOC(=O)[C@@H]1CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3C(=O)CC2C1)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C
InChI
InChI=1S/C28H44O6/c1-6-34-26(32)17-11-12-27(3)18(13-17)14-22(29)25-20-9-8-19(16(2)7-10-24(31)33-5)28(20,4)23(30)15-21(25)27/h16-21,23,25,30H,6-15H2,1-5H3/t16-,17-,18?,19-,20+,21+,23+,25+,27+,28-/m1/s1
InChIKey
IEGZAMNMNIJBBM-AMHABCAISA-N
Compound name
ethyl (3R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.31378 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.32106 217.4
[M+Na]+ 499.30300 218.4
[M-H]- 475.30650 218.5
[M+NH4]+ 494.34760 232.9
[M+K]+ 515.27694 214.9
[M+H-H2O]+ 459.31104 212.4
[M+HCOO]- 521.31198 219.9
[M+CH3COO]- 535.32763 239.7
[M+Na-2H]- 497.28845 210.3
[M]+ 476.31323 214.9
[M]- 476.31433 214.9
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

No patent data available for this compound.