CID 164618083

Chembl4860198

Structural Information

Molecular Formula
C52H86O23
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)O)C)C)(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
InChI
InChI=1S/C52H86O23/c1-47(2)14-22-21-8-9-28-49(5)12-11-30(48(3,4)27(49)10-13-50(28,6)51(21,7)41(66)42(67)52(22,20-55)29(57)15-47)73-45-39(75-44-38(65)35(62)32(59)24(16-53)70-44)34(61)26(19-69-45)72-46-40(36(63)33(60)25(17-54)71-46)74-43-37(64)31(58)23(56)18-68-43/h8,22-46,53-67H,9-20H2,1-7H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51-,52+/m0/s1
InChIKey
XLQNULRVEDQMFT-OHROSJRHSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-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-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1078.556 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.5633 325.3
[M+Na]+ 1101.5452 327.7
[M-H]- 1077.5487 320.1
[M+NH4]+ 1096.5898 325.2
[M+K]+ 1117.5192 319.7
[M+H-H2O]+ 1061.5533 323.6
[M+HCOO]- 1123.5542 325.3
[M+CH3COO]- 1137.5699 327.1
[M+Na-2H]- 1099.5307 351.4
[M]+ 1078.5555 325.6
[M]- 1078.5565 325.6
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.