CID 115478

Ethoxyacetyl-k-strophanthidine

Structural Information

Molecular Formula
C27H38O8
SMILES
CCOCC(=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/C27H38O8/c1-3-33-15-23(30)35-18-4-9-25(16-28)20-5-8-24(2)19(17-12-22(29)34-14-17)7-11-27(24,32)21(20)6-10-26(25,31)13-18/h12,16,18-21,31-32H,3-11,13-15H2,1-2H3/t18-,19+,20?,21?,24+,25-,26-,27-/m0/s1
InChIKey
DSPOGXDJTMFPCP-RHEGXVRHSA-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] 2-ethoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.25668 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26396 214.7
[M+Na]+ 513.24590 218.0
[M-H]- 489.24940 219.2
[M+NH4]+ 508.29050 232.6
[M+K]+ 529.21984 214.9
[M+H-H2O]+ 473.25394 210.0
[M+HCOO]- 535.25488 218.4
[M+CH3COO]- 549.27053 233.0
[M+Na-2H]- 511.23135 213.3
[M]+ 490.25613 213.1
[M]- 490.25723 213.1
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.