CID 171118557

(25s)-26-o-[(3s)-3-hydroxy-3-methylglutaryl]-22,25-epoxy-furost-5-en-3beta-yl o-alpha-l-rhamnopyranosyl-(1-2)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C44H68O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C[C@]8(O7)CC[C@@](O8)(C)COC(=O)C[C@](C)(CC(=O)O)O)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C44H68O17/c1-21-32(49)34(51)36(53)38(56-21)59-37-35(52)33(50)29(19-45)58-39(37)57-23-8-10-42(4)22(14-23)6-7-24-25(42)9-11-43(5)26(24)15-28-27(43)16-44(60-28)13-12-41(3,61-44)20-55-31(48)18-40(2,54)17-30(46)47/h6,21,23-29,32-39,45,49-54H,7-20H2,1-5H3,(H,46,47)/t21-,23-,24+,25-,26-,27-,28-,29+,32-,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,43-,44-/m0/s1
InChIKey
YAHICFWOCVHXQX-IZQVSBHVSA-N
Compound name
(3S)-5-[[(1S,2S,2'S,4S,6S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-2'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.4457 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.45298 292.3
[M+Na]+ 891.43492 292.4
[M-H]- 867.43842 291.1
[M+NH4]+ 886.47952 293.1
[M+K]+ 907.40886 298.5
[M+H-H2O]+ 851.44296 285.7
[M+HCOO]- 913.44390 293.7
[M+CH3COO]- 927.45955 296.3
[M+Na-2H]- 889.42037 306.1
[M]+ 868.44515 293.9
[M]- 868.44625 293.9
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.