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]+ 873.49948 296.5
[M+Na]+ 895.48142 298.4
[M-H]- 871.48492 292.9
[M+NH4]+ 890.52602 296.9
[M+K]+ 911.45536 290.7
[M+H-H2O]+ 855.48946 287.2
[M+HCOO]- 917.49040 297.6
[M+CH3COO]- 931.50605 300.1
[M+Na-2H]- 893.46687 317.4
[M]+ 872.49165 306.7
[M]- 872.49275 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.