CID 5276605

(3r,4s,5s,6r)-2-[[(2s,3r,4s,5r)-3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-hydroxy-2-[hydroxy-pentamethyl-(2-methylprop-1-enyl)[?]yl]oxy-tetrahydropyran-4-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C47H76O17
SMILES
CC(=CC1C[C@](C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)COC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O)C
InChI
InChI=1S/C47H76O17/c1-22(2)14-23-15-45(7,56)38-25-8-9-30-43(5)12-11-31(42(3,4)29(43)10-13-44(30,6)46(25)20-47(38,64-23)59-21-46)62-41-37(63-40-35(54)33(52)28(17-49)61-40)24(26(50)19-58-41)18-57-39-36(55)34(53)32(51)27(16-48)60-39/h14,23-41,48-56H,8-13,15-21H2,1-7H3/t23?,24-,25?,26-,27+,28-,29?,30?,31-,32+,33-,34-,35+,36+,37+,38?,39?,40-,41-,43-,44+,45-,46-,47-/m0/s1
InChIKey
UPJHDMTYPWGSCT-JJZKKKFWSA-N
Compound name
(3R,4S,5S,6R)-2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,7S,10R,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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 300.3
[M+Na]+ 935.49746 300.0
[M-H]- 911.50096 298.1
[M+NH4]+ 930.54206 300.8
[M+K]+ 951.47140 305.7
[M+H-H2O]+ 895.50550 297.9
[M+HCOO]- 957.50644 301.3
[M+CH3COO]- 971.52209 303.6
[M+Na-2H]- 933.48291 316.0
[M]+ 912.50769 300.9
[M]- 912.50879 300.9
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.