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 217.0
[M+Na]+ 511.26662 220.2
[M-H]- 487.27012 221.3
[M+NH4]+ 506.31122 235.2
[M+K]+ 527.24056 216.0
[M+H-H2O]+ 471.27466 212.1
[M+HCOO]- 533.27560 220.2
[M+CH3COO]- 547.29125 233.5
[M+Na-2H]- 509.25207 214.4
[M]+ 488.27685 214.1
[M]- 488.27795 214.1
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.