CID 139597593

Ab 1a

Structural Information

Molecular Formula
C48H73NO13
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\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)N)OC)OC)\C)C
InChI
InChI=1S/C48H73NO13/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)13-12-14-32-24-55-45-41(50)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)40(49)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,50,52H,11,16,20-24,49H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
WDJBWFOPQSVCHG-RXPCEZNASA-N
Compound name
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-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
4
Annotation Hits

0
References

0
Patents

871.5082 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.515476 299.7
[M+Na]+ 894.497418 301.5
[M-H]- 870.500924 296.0
[M+NH4]+ 889.542023 300.3
[M+K]+ 910.471358 295.1
[M+H-H2O]+ 854.505460 290.1
[M+HCOO]- 916.506401 300.8
[M+CH3COO]- 930.522051 303.3
[M+Na-2H]- 892.482866 322.5
[M]+ 871.50765142 312.0
[M]- 871.50874858 312.0
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.