CID 44148524

81456-46-4

Structural Information

Molecular Formula
C28H40O7
SMILES
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)C
InChI
InChI=1S/C28H40O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h14,20-22,25,31H,5-13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
InChIKey
YHLNSTMFAGIHSR-SLPNHVECSA-N
Compound name
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.2774 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 216.9
[M+Na]+ 511.26662 219.4
[M-H]- 487.27012 218.4
[M+NH4]+ 506.31122 233.6
[M+K]+ 527.24056 216.1
[M+H-H2O]+ 471.27466 211.9
[M+HCOO]- 533.27560 221.3
[M+CH3COO]- 547.29125 239.0
[M+Na-2H]- 509.25207 213.3
[M]+ 488.27685 216.9
[M]- 488.27795 216.9
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.