CID 21681168

Desglucoanagalloside b

Structural Information

Molecular Formula
C52H86O22
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C52H86O22/c1-46(2)13-14-51-22-68-52(29(51)15-46)12-8-28-47(3)10-9-31(48(4,21-55)27(47)7-11-49(28,5)50(52,6)16-30(51)57)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h23-45,53-65H,7-22H2,1-6H3/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/s1
InChIKey
YBYIAPOSRNODNJ-CSYCFBBXSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1062.561 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5683 331.6
[M+Na]+ 1085.5502 332.1
[M-H]- 1061.5537 326.6
[M+NH4]+ 1080.5948 331.2
[M+K]+ 1101.5242 329.1
[M+H-H2O]+ 1045.5583 330.8
[M+HCOO]- 1107.5592 331.1
[M+CH3COO]- 1121.5749 332.7
[M+Na-2H]- 1083.5357 353.3
[M]+ 1062.5605 330.7
[M]- 1062.5615 330.7
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

No patent data available for this compound.