CID 40412

Strophanthidin-3-chloroacetate

Structural Information

Molecular Formula
C25H33ClO7
SMILES
C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCl)C=O)O
InChI
InChI=1S/C25H33ClO7/c1-22-6-3-18-19(25(22,31)9-5-17(22)15-10-20(28)32-13-15)4-8-24(30)11-16(33-21(29)12-26)2-7-23(18,24)14-27/h10,14,16-19,30-31H,2-9,11-13H2,1H3/t16-,17?,18?,19?,22+,23-,24-,25-/m0/s1
InChIKey
LFDSJZUWJKJWAH-CLEWGDABSA-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-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.19147 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19875 210.8
[M+Na]+ 503.18069 216.3
[M-H]- 479.18419 216.0
[M+NH4]+ 498.22529 230.4
[M+K]+ 519.15463 211.1
[M+H-H2O]+ 463.18873 207.2
[M+HCOO]- 525.18967 211.1
[M+CH3COO]- 539.20532 217.4
[M+Na-2H]- 501.16614 209.4
[M]+ 480.19092 209.4
[M]- 480.19202 209.4
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.