CID 6478538

Chembl1208169

Structural Information

Molecular Formula
C39H66O17S
SMILES
C[C@H](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](C)/C=C/[C@@H](C)[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]([C@@H]6O)O)C)O)O)C)O
InChI
InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(26(44)17-53-35)56-57(48,49)50)55-36-32(51-6)30(46)25(43)16-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)47/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50)/b8-7+/t18-,19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1
InChIKey
WQQYSCDPNRQHAS-KQZGNHSMSA-N
Compound name
[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-2-[(E,2S,3R,6R)-2,3-dimethyl-6-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoxy]-5-hydroxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

838.4021 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.40938 268.2
[M+Na]+ 861.39132 270.5
[M-H]- 837.39482 265.9
[M+NH4]+ 856.43592 269.2
[M+K]+ 877.36526 266.3
[M+H-H2O]+ 821.39936 258.8
[M+HCOO]- 883.40030 270.4
[M+CH3COO]- 897.41595 273.7
[M+Na-2H]- 859.37677 290.2
[M]+ 838.40155 274.7
[M]- 838.40265 274.7
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.