CID 164618533

Chembl4869691

Structural Information

Molecular Formula
C56H90O25
SMILES
CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)OC(=O)C)(C)C)C)O
InChI
InChI=1S/C56H90O25/c1-23(59)74-22-56-26(16-51(3,4)46(45(56)71)75-24(2)60)25-10-11-32-53(7)14-13-34(52(5,6)31(53)12-15-54(32,8)55(25,9)17-33(56)62)79-49-43(81-48-42(70)39(67)36(64)28(18-57)76-48)38(66)30(21-73-49)78-50-44(40(68)37(65)29(19-58)77-50)80-47-41(69)35(63)27(61)20-72-47/h10,26-50,57-58,61-71H,11-22H2,1-9H3/t26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,53-,54+,55+,56-/m0/s1
InChIKey
GERFPHGIHJGTAC-FXKIHUDVSA-N
Compound name
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-acetyloxy-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1162.5771 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.5844 341.8
[M+Na]+ 1185.5663 343.2
[M-H]- 1161.5698 339.0
[M+NH4]+ 1180.6109 341.9
[M+K]+ 1201.5403 333.4
[M+H-H2O]+ 1145.5744 339.2
[M+HCOO]- 1207.5753 341.6
[M+CH3COO]- 1221.5910 343.0
[M+Na-2H]- 1183.5518 368.3
[M]+ 1162.5766 343.4
[M]- 1162.5776 343.4
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.