CID 15958507

B-d-glucopyranose, 6-o-b-d-glucopyranosyl-1-o-[(3b,5x,9x,18x)-3-(b-d-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-28-yl]-

Structural Information

Molecular Formula
C48H78O19
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-41-38(60)35(57)32(54)26(65-41)20-62-39-36(58)33(55)30(52)24(18-49)63-39)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-51)27(44)9-12-47(28,46)6)66-40-37(59)34(56)31(53)25(19-50)64-40/h7,23-41,49-60H,8-21H2,1-6H3/t23?,24-,25-,26-,27?,28?,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39?,40?,41+,44+,45?,46-,47-,48+/m1/s1
InChIKey
NRVVDCANHAKYCV-KDMCRFKKSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

958.51373 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52101 307.7
[M+Na]+ 981.50295 309.1
[M-H]- 957.50645 302.3
[M+NH4]+ 976.54755 307.2
[M+K]+ 997.47689 300.5
[M+H-H2O]+ 941.51099 301.5
[M+HCOO]- 1003.5119 307.8
[M+CH3COO]- 1017.5276 310.1
[M+Na-2H]- 979.48840 331.9
[M]+ 958.51318 309.0
[M]- 958.51428 309.0
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.