CID 162654854

Chembl4753892

Structural Information

Molecular Formula
C51H78O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]\7([C@H]([C@@H]6C(=O)C=C5C4)CC(=O)/C7=C(/C)\C(=O)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O
InChI
InChI=1S/C51H78O23/c1-19(18-67-46-40(63)39(62)36(59)30(16-52)71-46)7-8-27(54)20(2)33-29(56)15-26-32-25(10-12-51(26,33)6)50(5)11-9-24(13-23(50)14-28(32)55)70-49-45(74-48-42(65)38(61)35(58)22(4)69-48)43(66)44(31(17-53)72-49)73-47-41(64)37(60)34(57)21(3)68-47/h14,19,21-22,24-26,30-32,34-49,52-53,57-66H,7-13,15-18H2,1-6H3/b33-20+/t19-,21+,22+,24+,25+,26+,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
InChIKey
AFGWPJOZVNBZBA-AVGCZSJXSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylidene]-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-7,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1058.4934 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5007 315.9
[M+Na]+ 1081.4826 315.8
[M-H]- 1057.4861 314.2
[M+NH4]+ 1076.5272 316.5
[M+K]+ 1097.4566 315.2
[M+H-H2O]+ 1041.4907 312.7
[M+HCOO]- 1103.4916 316.7
[M+CH3COO]- 1117.5073 318.8
[M+Na-2H]- 1079.4681 342.3
[M]+ 1058.4929 320.2
[M]- 1058.4939 320.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.