CID 45931

Alpha-acetyloxypropionyl-k-strophanthidin

Structural Information

Molecular Formula
C28H38O9
SMILES
CC(C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4(C(CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O)OC(=O)C
InChI
InChI=1S/C28H38O9/c1-16(36-17(2)30)24(32)37-19-4-9-26(15-29)21-5-8-25(3)20(18-12-23(31)35-14-18)7-11-28(25,34)22(21)6-10-27(26,33)13-19/h12,15-16,19-22,33-34H,4-11,13-14H2,1-3H3/t16?,19-,20?,21?,22?,25+,26-,27-,28-/m0/s1
InChIKey
QBMMODUFPLCLPF-WEEXNRQCSA-N
Compound name
[(3S,5S,10S,13R,14S)-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] 2-acetyloxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2516 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.25888 216.4
[M+Na]+ 541.24082 218.3
[M+NH4]+ 536.28542 225.2
[M+K]+ 557.21476 213.2
[M-H]- 517.24432 215.8
[M+Na-2H]- 539.22627 216.0
[M]+ 518.25105 216.4
[M]- 518.25215 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.