CID 3085248

62601-66-5

Structural Information

Molecular Formula
C51H82O23
SMILES
C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O23/c1-20-7-12-51(65-19-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)66-47-40(63)43(34(57)29(16-53)68-47)73-46-39(62)37(60)42(31(18-55)70-46)71-48-41(64)44(35(58)30(17-54)69-48)72-45-38(61)36(59)33(56)28(15-52)67-45/h5,20-21,23-48,52-64H,6-19H2,1-4H3/t20-,21+,23+,24?,25?,26?,27?,28-,29-,30-,31-,32?,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49+,50+,51-/m1/s1
InChIKey
ITIHREDMQFPINE-JLAFIXGXSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.5247 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.531976 316.6
[M+Na]+ 1085.513918 317.0
[M-H]- 1061.517424 312.4
[M+NH4]+ 1080.558523 317.3
[M+K]+ 1101.487858 323.7
[M+H-H2O]+ 1045.521960 319.0
[M+HCOO]- 1107.522901 317.4
[M+CH3COO]- 1121.538551 319.3
[M+Na-2H]- 1083.499366 338.8
[M]+ 1062.52415142 318.4
[M]- 1062.52524858 318.4
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.