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
4
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]+ 902.526016 302.3
[M+Na]+ 924.507958 304.2
[M-H]- 900.511464 298.7
[M+NH4]+ 919.552563 302.9
[M+K]+ 940.481898 297.3
[M+H-H2O]+ 884.516000 293.2
[M+HCOO]- 946.516941 303.4
[M+CH3COO]- 960.532591 305.8
[M+Na-2H]- 922.493406 325.7
[M]+ 901.51819142 314.3
[M]- 901.51928858 314.3
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.