CID 45936

N-valeryl-k-strophanthidin

Structural Information

Molecular Formula
C28H40O7
SMILES
CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C28H40O7/c1-3-4-5-23(30)35-19-6-11-26(17-29)21-7-10-25(2)20(18-14-24(31)34-16-18)9-13-28(25,33)22(21)8-12-27(26,32)15-19/h14,17,19-22,32-33H,3-13,15-16H2,1-2H3/t19-,20+,21?,22?,25+,26-,27-,28-/m0/s1
InChIKey
XQSVLBBUYOVHDA-PNQBCYOKSA-N
Compound name
[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.2774 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 215.5
[M+Na]+ 511.26662 219.2
[M+NH4]+ 506.31122 226.0
[M+K]+ 527.24056 211.3
[M-H]- 487.27012 216.6
[M+Na-2H]- 509.25207 216.0
[M]+ 488.27685 216.4
[M]- 488.27795 216.4
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.