CID 6449364

135681-09-3

Structural Information

Molecular Formula
C48H72O14
SMILES
CC[C@H](C)[C@@H]1C(=CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
InChI
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17,19,25-26,30-31,33-45,49-50,52H,11,16,18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,44-,45+,47+,48+/m0/s1
InChIKey
JYKKIIBDKWKXOX-VQNPJSKLSA-N
Compound name
(1'R,2R,4'S,6R,8'R,10'E,12'R,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,5-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.4922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.499476 296.5
[M+Na]+ 895.481418 298.4
[M-H]- 871.484924 292.9
[M+NH4]+ 890.526023 296.9
[M+K]+ 911.455358 290.7
[M+H-H2O]+ 855.489460 287.2
[M+HCOO]- 917.490401 297.6
[M+CH3COO]- 931.506051 300.1
[M+Na-2H]- 893.466866 317.4
[M]+ 872.49165142 306.7
[M]- 872.49274858 306.7
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.