CID 129318440

113930-13-5

Structural Information

Molecular Formula
C25H34O7
SMILES
CCCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C
InChI
InChI=1S/C25H34O7/c1-4-5-21(30)32-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31)19(29)13-26/h8-10,16-18,20,22,26,28,31H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,22+,23-,24-,25+/m0/s1
InChIKey
MNVQDRXNQLFAHB-OTUUEPHNSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 205.3
[M+Na]+ 469.21966 210.2
[M-H]- 445.22316 205.6
[M+NH4]+ 464.26426 222.9
[M+K]+ 485.19360 205.9
[M+H-H2O]+ 429.22770 201.2
[M+HCOO]- 491.22864 210.0
[M+CH3COO]- 505.24429 227.8
[M+Na-2H]- 467.20511 203.9
[M]+ 446.22989 204.3
[M]- 446.23099 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.