CID 171370808

96722-46-2

Structural Information

Molecular Formula
C48H72O15
SMILES
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3CC(O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\C(O[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)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/C48H72O15/c1-11-24(2)42-27(5)17-18-47(63-42)23-32-20-31(62-47)16-15-26(4)41(59-38-22-36(55-10)43(30(8)57-38)60-37-21-35(54-9)40(50)29(7)56-37)25(3)13-12-14-33-45(51)61-44-39(49)28(6)19-34(46(52)58-32)48(33,44)53/h12-15,17-19,24-25,27,29-32,34-45,49-51,53H,11,16,20-23H2,1-10H3/b13-12+,26-15+,33-14+/t24-,25-,27-,29-,30-,31?,32-,34-,35-,36-,37-,38-,39+,40-,41-,42+,43-,44+,45?,47+,48+/m0/s1
InChIKey
ORIHAMOZRDYFCM-MLBVANKNSA-N
Compound name
(1'R,2R,3S,4'S,6S,10'E,12'S,13'S,14'E,16'Z,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-18',21',24'-trihydroxy-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[2,3-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

888.4871 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.494376 296.1
[M+Na]+ 911.476318 298.1
[M-H]- 887.479824 292.6
[M+NH4]+ 906.520923 296.6
[M+K]+ 927.450258 290.6
[M+H-H2O]+ 871.484360 287.5
[M+HCOO]- 933.485301 297.3
[M+CH3COO]- 947.500951 299.9
[M+Na-2H]- 909.461766 317.7
[M]+ 888.48655142 306.3
[M]- 888.48764858 306.3
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.