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]+ 1121.573776 333.8
[M+Na]+ 1143.555718 335.6
[M-H]- 1119.559224 329.8
[M+NH4]+ 1138.600323 333.7
[M+K]+ 1159.529658 326.7
[M+H-H2O]+ 1103.563760 331.6
[M+HCOO]- 1165.564701 333.7
[M+CH3COO]- 1179.580351 335.3
[M+Na-2H]- 1141.541166 360.0
[M]+ 1120.56595142 334.7
[M]- 1120.56704858 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.