CID 171119188

Aethioside a

Structural Information

Molecular Formula
C53H82O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC8=C7C(=C(C=C8)CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O)O
InChI
InChI=1S/C53H82O20/c1-22(21-66-48-43(63)42(62)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-45(65)41(61)37(57)25(4)68-50)46(39(59)34(20-55)71-51)72-49-44(64)40(60)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,24-,25-,29-,30+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-/m0/s1
InChIKey
GYFDCRHJEBAQRZ-IWWSLYPNSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1038.5399 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.547176 316.0
[M+Na]+ 1061.529118 318.8
[M-H]- 1037.532624 312.6
[M+NH4]+ 1056.573723 317.3
[M+K]+ 1077.503058 318.1
[M+H-H2O]+ 1021.537160 313.1
[M+HCOO]- 1083.538101 317.5
[M+CH3COO]- 1097.553751 319.6
[M+Na-2H]- 1059.514566 341.1
[M]+ 1038.53935142 324.1
[M]- 1038.54044858 324.1
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.