CID 5276604

(3r,4s,5s,6r)-2-[(2s,3r,4s,5s)-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]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C46H74O17
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)OC8[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/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22?,23?,24-,25+,26-,27?,28?,29-,30+,31-,32-,33+,34+,35-,36+,37?,38-,39?,40-,42-,43+,44-,45-,46-/m0/s1
InChIKey
RANQPHKSRUUPKK-YGQQTENASA-N
Compound name
(3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.4926 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.49988 298.1
[M+Na]+ 921.48182 297.7
[M-H]- 897.48532 295.9
[M+NH4]+ 916.52642 298.6
[M+K]+ 937.45576 303.6
[M+H-H2O]+ 881.48986 295.8
[M+HCOO]- 943.49080 299.1
[M+CH3COO]- 957.50645 301.5
[M+Na-2H]- 919.46727 313.7
[M]+ 898.49205 298.6
[M]- 898.49315 298.6
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.