CID 90657645

Monodeglucosyl des-acyl avenacin a

Structural Information

Molecular Formula
C41H66O15
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)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C41H66O15/c1-35(17-43)12-23-37(3,13-24(35)46)25(47)14-40(6)39(5)10-7-21-36(2,22(39)11-27-41(23,40)56-27)9-8-26(38(21,4)18-44)54-34-32(28(48)19(45)16-52-34)55-33-31(51)30(50)29(49)20(15-42)53-33/h17,19-34,42,44-51H,7-16,18H2,1-6H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+/m0/s1
InChIKey
ZDHABOVHCKZVCM-QANQYWCOSA-N
Compound name
(1S,3R,5R,6R,9S,10R,11R,14R,15S,17S,18S,20S,21R,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17,20-dihydroxy-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

798.4402 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.44748 271.8
[M+Na]+ 821.42942 275.4
[M-H]- 797.43292 266.0
[M+NH4]+ 816.47402 271.6
[M+K]+ 837.40336 265.0
[M+H-H2O]+ 781.43746 263.4
[M+HCOO]- 843.43840 273.0
[M+CH3COO]- 857.45405 276.1
[M+Na-2H]- 819.41487 294.2
[M]+ 798.43965 271.9
[M]- 798.44075 271.9
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.