CID 3043759

Alliumoside b

Structural Information

Molecular Formula
C51H84O24
SMILES
C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)[C@@]6([C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
InChI
InChI=1S/C51H84O24/c1-20(19-68-45-41(64)37(60)33(56)28(15-52)69-45)7-12-50(67)21(2)32-27(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)51(75-47-43(66)39(62)35(58)30(17-54)71-47)44(40(63)36(59)31(18-55)74-51)72-46-42(65)38(61)34(57)29(16-53)70-46/h5,20-21,23-47,52-67H,6-19H2,1-4H3/t20?,21-,23?,24?,25?,26?,27-,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51-/m0/s1
InChIKey
ALPKPXXOFFUSLY-ZVKAMZIBSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,8R,9S,13R)-16-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1080.5353 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.5426 319.7
[M+Na]+ 1103.5245 320.9
[M-H]- 1079.5280 317.1
[M+NH4]+ 1098.5691 320.6
[M+K]+ 1119.4985 325.0
[M+H-H2O]+ 1063.5326 319.9
[M+HCOO]- 1125.5335 320.5
[M+CH3COO]- 1139.5492 322.4
[M+Na-2H]- 1101.5100 342.1
[M]+ 1080.5348 320.1
[M]- 1080.5358 320.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.