CID 27887

Strophanthidol-d-glucose

Structural Information

Molecular Formula
C29H44O11
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](C(O6)CO)O)O)O)CO)O
InChI
InChI=1S/C29H44O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(2-7-27(18,28)14-31)39-25-24(35)23(34)22(33)20(12-30)40-25/h10,16-20,22-25,30-31,33-37H,2-9,11-14H2,1H3/t16-,17+,18?,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
InChIKey
JWQQCHZKTBEIQC-OXDHUBJPSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2884 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29568 228.9
[M+Na]+ 591.27762 230.1
[M-H]- 567.28112 230.7
[M+NH4]+ 586.32222 239.2
[M+K]+ 607.25156 228.9
[M+H-H2O]+ 551.28566 225.9
[M+HCOO]- 613.28660 221.3
[M+CH3COO]- 627.30225 231.1
[M+Na-2H]- 589.26307 247.6
[M]+ 568.28785 232.2
[M]- 568.28895 232.2
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.