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
4
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]+ 900.510376 301.8
[M+Na]+ 922.492318 303.6
[M-H]- 898.495824 298.5
[M+NH4]+ 917.536923 302.4
[M+K]+ 938.466258 296.2
[M+H-H2O]+ 882.500360 292.7
[M+HCOO]- 944.501301 302.9
[M+CH3COO]- 958.516951 305.3
[M+Na-2H]- 920.477766 324.9
[M]+ 899.50255142 313.9
[M]- 899.50364858 313.9
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.