CID 90657310

Des-acyl avenacin a

Structural Information

Molecular Formula
C47H76O20
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)O)(C)C=O)C)O)C)O4)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)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
InChI
InChI=1S/C47H76O20/c1-41(18-50)12-25-43(3,13-26(41)52)27(53)14-46(6)45(5)10-7-23-42(2,24(45)11-29-47(25,46)67-29)9-8-28(44(23,4)19-51)65-40-37(66-39-36(60)34(58)31(55)21(16-49)63-39)32(56)22(17-61-40)64-38-35(59)33(57)30(54)20(15-48)62-38/h18,20-40,48-49,51-60H,7-17,19H2,1-6H3/t20-,21-,22+,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-/m1/s1
InChIKey
WDHZXDLRQGPOGR-WGJSNZCWSA-N
Compound name
(1S,3R,5R,6R,9S,10R,11R,14R,15S,17S,18S,20S,21R,23R)-17,20-dihydroxy-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]tricosane-21-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

960.493 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.50028 298.5
[M+Na]+ 983.48222 301.6
[M-H]- 959.48572 293.0
[M+NH4]+ 978.52682 298.4
[M+K]+ 999.45616 292.2
[M+H-H2O]+ 943.49026 293.4
[M+HCOO]- 1005.4912 299.1
[M+CH3COO]- 1019.5069 301.5
[M+Na-2H]- 981.46767 322.4
[M]+ 960.49245 297.9
[M]- 960.49355 297.9
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.