CID 27411

Strophanthidin-d-xylose

Structural Information

Molecular Formula
C28H40O10
SMILES
C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](CO6)O)O)O)C=O)O
InChI
InChI=1S/C28H40O10/c1-25-6-3-18-19(28(25,35)9-5-17(25)15-10-21(31)36-12-15)4-8-27(34)11-16(2-7-26(18,27)14-29)38-24-23(33)22(32)20(30)13-37-24/h10,14,16-20,22-24,30,32-35H,2-9,11-13H2,1H3/t16-,17+,18?,19?,20+,22?,23?,24-,25+,26-,27-,28-/m0/s1
InChIKey
XMNREHIXCIWCGI-IOELUSJZSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.26215 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.26943 221.3
[M+Na]+ 559.25137 223.6
[M-H]- 535.25487 225.6
[M+NH4]+ 554.29597 234.0
[M+K]+ 575.22531 221.8
[M+H-H2O]+ 519.25941 217.2
[M+HCOO]- 581.26035 217.1
[M+CH3COO]- 595.27600 225.0
[M+Na-2H]- 557.23682 218.8
[M]+ 536.26160 215.5
[M]- 536.26270 215.5
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.