CID 3058388

Km 2404

Structural Information

Molecular Formula
C27H30O5
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CO)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H30O5/c1-27-14-13-21-20-10-8-19(31-26(30)17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(27)11-12-24(27)32-25(29)16-28/h2-6,8,10,15,21-24,28H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,27+/m1/s1
InChIKey
DAJHENFSHYPTMJ-TXDQRGGKSA-N
Compound name
[(8R,9S,13S,14S,17S)-17-(2-hydroxyacetyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.20932 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21660 205.9
[M+Na]+ 457.19854 216.2
[M+NH4]+ 452.24314 215.1
[M+K]+ 473.17248 208.8
[M-H]- 433.20204 209.5
[M+Na-2H]- 455.18399 208.9
[M]+ 434.20877 208.4
[M]- 434.20987 208.4
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.