CID 162648826

Chembl4745034

Structural Information

Molecular Formula
C45H70O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC7=C6C(=C(O7)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C45H70O17/c1-19(18-56-41-38(54)36(52)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-40(37(53)34(50)30(17-47)61-43)62-42-39(55)35(51)32(48)21(3)57-42/h7,19,21,23-26,29-30,32-43,46-55H,6,8-18H2,1-5H3/t19-,21+,23+,24-,25+,26+,29-,30-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChIKey
XFLMDCYEZZFSQF-JVMTZCRMSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.4613 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.46858 291.2
[M+Na]+ 905.45052 292.9
[M-H]- 881.45402 287.9
[M+NH4]+ 900.49512 292.4
[M+K]+ 921.42446 297.6
[M+H-H2O]+ 865.45856 287.2
[M+HCOO]- 927.45950 293.0
[M+CH3COO]- 941.47515 295.7
[M+Na-2H]- 903.43597 311.1
[M]+ 882.46075 296.8
[M]- 882.46185 296.8
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.