CID 139596387

8a-oh mab 1a

Structural Information

Molecular Formula
C49H75NO14
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[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)NC)OC)OC)\C)C
InChI
InChI=1S/C49H75NO14/c1-12-25(2)43-28(5)18-19-48(64-43)24-33-21-32(63-48)17-16-27(4)42(26(3)14-13-15-34-46(52)62-45-41(51)29(6)20-35(47(53)59-33)49(34,45)54)60-39-23-37(56-11)44(31(8)58-39)61-38-22-36(55-10)40(50-9)30(7)57-38/h13-16,18-20,25-26,28,30-33,35-46,50-52,54H,12,17,21-24H2,1-11H3/b14-13+,27-16+,34-15+/t25-,26-,28-,30-,31-,32+,33-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,46?,48+,49+/m0/s1
InChIKey
OFCUKPZPMJFAIS-OYDASFHTSA-N
Compound name
(1'R,2R,3S,4'S,6S,8'R,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)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-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
3
Annotation Hits

0
References

0
Patents

901.51874 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.52602 298.5
[M+Na]+ 924.50796 296.9
[M+NH4]+ 919.55256 297.3
[M+K]+ 940.48190 304.4
[M-H]- 900.51146 291.9
[M+Na-2H]- 922.49341 313.1
[M]+ 901.51819 296.2
[M]- 901.51929 296.2
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.