CID 90658759

Avenacin a-2

Structural Information

Molecular Formula
C54H80O21
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C54H80O21/c1-48(23-57)17-31-50(3,19-35(48)72-44(67)25-10-8-7-9-11-25)32(59)18-53(6)52(5)15-12-29-49(2,30(52)16-34-54(31,53)75-34)14-13-33(51(29,4)24-58)73-47-43(74-46-42(66)40(64)37(61)27(21-56)70-46)38(62)28(22-68-47)71-45-41(65)39(63)36(60)26(20-55)69-45/h7-11,23,26-43,45-47,55-56,58-66H,12-22,24H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1
InChIKey
WFOVENUXZAPSIJ-TZLKGKMXSA-N
Compound name
[(1S,3R,5R,6R,9S,10R,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1064.5192 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5265 316.7
[M+Na]+ 1087.5084 312.6
[M+NH4]+ 1082.5530 315.0
[M+K]+ 1103.4824 320.6
[M-H]- 1063.5119 310.5
[M+Na-2H]- 1085.4939 332.6
[M]+ 1064.5187 314.2
[M]- 1064.5197 314.2
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.