CID 505373

Chembl1208237

Structural Information

Molecular Formula
C39H66O16S
SMILES
C[C@H](CCC(=C)C(C)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)C)O
InChI
InChI=1S/C39H66O16S/c1-19(21(3)16-51-35-33(31(28(44)18-52-35)55-56(47,48)49)54-36-32(50-6)30(45)27(43)17-53-36)7-8-20(2)23-14-25(41)34-38(23,5)12-10-29-37(4)11-9-22(40)13-24(37)26(42)15-39(29,34)46/h20-36,40-46H,1,7-18H2,2-6H3,(H,47,48,49)/t20-,21?,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKey
LTFBZCFWCYEUOU-YICKXBLJSA-N
Compound name
[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-5-hydroxy-2-[(6R)-2-methyl-3-methylidene-6-[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.40717 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.41445 267.1
[M+Na]+ 845.39639 269.4
[M-H]- 821.39989 264.7
[M+NH4]+ 840.44099 268.0
[M+K]+ 861.37033 265.1
[M+H-H2O]+ 805.40443 257.2
[M+HCOO]- 867.40537 269.3
[M+CH3COO]- 881.42102 272.6
[M+Na-2H]- 843.38184 288.7
[M]+ 822.40662 274.2
[M]- 822.40772 274.2
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.