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 219.2
[M+Na]+ 541.24082 221.4
[M-H]- 517.24432 223.3
[M+NH4]+ 536.28542 235.6
[M+K]+ 557.21476 219.9
[M+H-H2O]+ 501.24886 215.9
[M+HCOO]- 563.24980 220.7
[M+CH3COO]- 577.26545 238.9
[M+Na-2H]- 539.22627 216.2
[M]+ 518.25105 217.6
[M]- 518.25215 217.6
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.