CID 139594220

Dtxsid701029440

Structural Information

Molecular Formula
C48H72O15
SMILES
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\C(=O)OC5[C@@]4([C@@H](CC(C5O)C)C(=O)O3)O)C)OC6C[C@@H]([C@H]([C@@H](O6)C)OC7C[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/h12-15,17-18,24-25,27-32,34-44,49-50,53H,11,16,19-23H2,1-10H3/b13-12+,26-15+,33-14+/t24-,25-,27-,28?,29-,30-,31+,32-,34-,35-,36-,37?,38?,39?,40-,41-,42+,43-,44?,47+,48+/m0/s1
InChIKey
ARMREMCMHUFPIX-HSIJQWITSA-N
Compound name
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'Z,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(4S,5S,6S)-5-[(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-triene]-2',18'-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

888.4871 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.494376 297.3
[M+Na]+ 911.476318 298.6
[M-H]- 887.479824 293.5
[M+NH4]+ 906.520923 297.5
[M+K]+ 927.450258 291.0
[M+H-H2O]+ 871.484360 288.6
[M+HCOO]- 933.485301 298.1
[M+CH3COO]- 947.500951 300.7
[M+Na-2H]- 909.461766 318.5
[M]+ 888.48655142 306.0
[M]- 888.48764858 306.0
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.