CID 476540

Echinocystic acid 3-o-[.beta.-d-xylopyranosyl(1-->2)-.alpha.-l-arabinopyranosyl(1-->6)]-.beta.-d-glucopyranoside methy ester

Structural Information

Molecular Formula
C47H76O17
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5(C4CC(CC5)(C)C)C(=O)OC)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H](C([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI
InChI=1S/C47H76O17/c1-42(2)15-16-47(41(57)58-8)23(17-42)22-9-10-28-44(5)13-12-30(43(3,4)27(44)11-14-45(28,6)46(22,7)18-29(47)50)63-39-36(56)34(54)33(53)26(62-39)21-61-40-37(32(52)25(49)20-60-40)64-38-35(55)31(51)24(48)19-59-38/h9,23-40,48-56H,10-21H2,1-8H3/t23?,24-,25-,26-,27+,28-,29-,30+,31+,32?,33-,34+,35-,36-,37+,38+,39+,40-,44+,45-,46-,47-/m1/s1
InChIKey
AYERTEPRWNKDLO-IVVPNBJHSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

912.50824 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.51552 304.0
[M+Na]+ 935.49746 305.5
[M-H]- 911.50096 298.7
[M+NH4]+ 930.54206 303.6
[M+K]+ 951.47140 295.8
[M+H-H2O]+ 895.50550 297.1
[M+HCOO]- 957.50644 304.3
[M+CH3COO]- 971.52209 306.7
[M+Na-2H]- 933.48291 327.8
[M]+ 912.50769 306.9
[M]- 912.50879 306.9
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.