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]+ 1081.542576 319.7
[M+Na]+ 1103.524518 320.9
[M-H]- 1079.528024 317.1
[M+NH4]+ 1098.569123 320.6
[M+K]+ 1119.498458 325.0
[M+H-H2O]+ 1063.532560 319.9
[M+HCOO]- 1125.533501 320.5
[M+CH3COO]- 1139.549151 322.4
[M+Na-2H]- 1101.509966 342.1
[M]+ 1080.53475142 320.1
[M]- 1080.53584858 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.