CID 164624188

Chembl4867608

Structural Information

Molecular Formula
C54H88O24
SMILES
CC(=O)O[C@@H]1[C@@H]([C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@H]9[C@@]1([C@H](CC(C9)(C)C)O)CO)C)O
InChI
InChI=1S/C54H88O24/c1-22(58)72-44-43(69)53(8)23(24-15-49(2,3)16-31(60)54(24,44)21-57)9-10-30-51(6)13-12-32(50(4,5)29(51)11-14-52(30,53)7)76-47-41(78-46-40(68)37(65)34(62)26(17-55)73-46)36(64)28(20-71-47)75-48-42(38(66)35(63)27(18-56)74-48)77-45-39(67)33(61)25(59)19-70-45/h9,24-48,55-57,59-69H,10-21H2,1-8H3/t24-,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,51-,52+,53-,54+/m0/s1
InChIKey
XUZAKBQMTOGXDQ-WEIOMZFESA-N
Compound name
[(4S,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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-4,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1120.5665 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.5738 333.8
[M+Na]+ 1143.5557 335.6
[M-H]- 1119.5592 329.8
[M+NH4]+ 1138.6003 333.7
[M+K]+ 1159.5297 326.7
[M+H-H2O]+ 1103.5638 331.6
[M+HCOO]- 1165.5647 333.7
[M+CH3COO]- 1179.5804 335.3
[M+Na-2H]- 1141.5412 360.0
[M]+ 1120.5660 334.7
[M]- 1120.5670 334.7
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.