CID 139594977

8a-oxo mab 1a

Structural Information

Molecular Formula
C49H73NO14
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)O[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)NC)OC)OC)\C)C
InChI
InChI=1S/C49H73NO14/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/h13-16,18-20,25-26,28,30-33,35-45,50-51,54H,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+,48+,49+/m0/s1
InChIKey
FUFUHSRLCWSVRQ-BRZRQONBSA-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]-21',24'-dihydroxy-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',18'-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

899.5031 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.51038 298.0
[M+Na]+ 922.49232 296.5
[M+NH4]+ 917.53692 296.9
[M+K]+ 938.46626 304.0
[M-H]- 898.49582 291.5
[M+Na-2H]- 920.47777 312.9
[M]+ 899.50255 295.7
[M]- 899.50365 295.7
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.