CID 13633152

31311-74-7

Structural Information

Molecular Formula
C28H32O6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)OC(=O)C4=CC=CC=C4)CCC5=CC(=O)C=C[C@]35C)O
InChI
InChI=1S/C28H32O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,10,12,14,20-22,24,29,31H,8-9,11,13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1
InChIKey
SUJDKANSELPHHZ-YGZHYJPASA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.21988 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22716 212.9
[M+Na]+ 487.20910 217.4
[M-H]- 463.21260 217.6
[M+NH4]+ 482.25370 229.5
[M+K]+ 503.18304 212.3
[M+H-H2O]+ 447.21714 205.1
[M+HCOO]- 509.21808 219.4
[M+CH3COO]- 523.23373 231.2
[M+Na-2H]- 485.19455 211.5
[M]+ 464.21933 209.9
[M]- 464.22043 209.9
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.