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
3
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]+ 872.51548 294.3
[M+Na]+ 894.49742 292.7
[M+NH4]+ 889.54202 293.0
[M+K]+ 910.47136 300.1
[M-H]- 870.50092 287.6
[M+Na-2H]- 892.48287 308.4
[M]+ 871.50765 291.9
[M]- 871.50875 291.9
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.