CID 3009911

Alpha-l-mannopyranose, 1-o-[(3beta,5xi,9xi,18xi)-3-[(2-o-alpha-l-arabinofuranosyl-beta-d-glucopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-6-deoxy-

Structural Information

Molecular Formula
C47H76O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)C)C)C2CC(CC3)(C)C)C)O)O)O
InChI
InChI=1S/C47H76O17/c1-22-30(51)33(54)36(57)38(59-22)64-41(58)47-16-14-42(2,3)18-24(47)23-8-9-28-43(4)12-11-29(44(5,21-50)27(43)10-13-46(28,7)45(23,6)15-17-47)62-40-37(34(55)31(52)25(19-48)61-40)63-39-35(56)32(53)26(20-49)60-39/h8,22,24-40,48-57H,9-21H2,1-7H3/t22-,24?,25+,26-,27?,28?,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
ZTZLYPNULPLSRA-ZLSOOQMNSA-N
Compound name
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.51552 302.8
[M+Na]+ 935.49746 304.6
[M-H]- 911.50096 298.9
[M+NH4]+ 930.54206 302.9
[M+K]+ 951.47140 299.0
[M+H-H2O]+ 895.50550 295.8
[M+HCOO]- 957.50644 303.5
[M+CH3COO]- 971.52209 305.9
[M+Na-2H]- 933.48291 323.8
[M]+ 912.50769 304.9
[M]- 912.50879 304.9
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.