CID 505376

Chembl1207867

Structural Information

Molecular Formula
C39H68O17S
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)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]([C@@H]6O)O)C)OS(=O)(=O)O)O)C)O
InChI
InChI=1S/C39H68O17S/c1-18(2)23(53-36-33(30(44)25(16-40)54-36)55-35-32(51-7)31(45)26(50-6)17-52-35)9-8-19(3)20-14-22(42)34-37(20,4)13-11-27-38(5)12-10-21(41)29(43)28(38)24(15-39(27,34)46)56-57(47,48)49/h18-36,40-46H,8-17H2,1-7H3,(H,47,48,49)/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChIKey
SBUYWVKFMQFUOY-HPWQZGQYSA-N
Compound name
[(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,8,15-tetrahydroxy-17-[(2R,5S)-5-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.4177 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.42498 269.3
[M+Na]+ 863.40692 272.2
[M-H]- 839.41042 268.6
[M+NH4]+ 858.45152 270.9
[M+K]+ 879.38086 271.1
[M+H-H2O]+ 823.41496 260.1
[M+HCOO]- 885.41590 272.0
[M+CH3COO]- 899.43155 275.2
[M+Na-2H]- 861.39237 288.0
[M]+ 840.41715 275.5
[M]- 840.41825 275.5
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.