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 313.8
[M+Na]+ 1103.5245 311.6
[M+NH4]+ 1098.5691 313.0
[M+K]+ 1119.4985 318.8
[M-H]- 1079.5280 307.8
[M+Na-2H]- 1101.5100 328.3
[M]+ 1080.5348 312.1
[M]- 1080.5358 312.1
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.