CID 92043183

Bacoside a

Structural Information

Molecular Formula
C41H68O13
SMILES
CC(=CCC[C@@](C)([C@@H]1[C@H]2CC[C@H]3[C@]([C@@]2(CC1=O)C)(CC[C@@H]4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)CO)C)O)C
InChI
InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35+,36+,38-,39-,40+,41-/m1/s1
InChIKey
LKCTWIIDXXXXAR-CYGHALRTSA-N
Compound name
(5R,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

67
References

300
Patents

768.466 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.47328 268.0
[M+Na]+ 791.45522 270.5
[M-H]- 767.45872 263.9
[M+NH4]+ 786.49982 268.2
[M+K]+ 807.42916 265.2
[M+H-H2O]+ 751.46326 257.5
[M+HCOO]- 813.46420 269.6
[M+CH3COO]- 827.47985 272.9
[M+Na-2H]- 789.44067 288.8
[M]+ 768.46545 269.6
[M]- 768.46655 269.6
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

patents stripe