CID 10463381

Flurithromycin ethyl succinate

Structural Information

Molecular Formula
C43H74FNO16
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)(C)F)C)O)(C)O
InChI
InChI=1S/C43H74FNO16/c1-15-28-43(11,53)35(49)25(6)34(48)40(8,44)21-41(9,52)37(23(4)32(24(5)38(51)58-28)60-31-20-42(10,54-14)36(50)26(7)57-31)61-39-33(27(45(12)13)19-22(3)56-39)59-30(47)18-17-29(46)55-16-2/h22-28,31-33,35-37,39,49-50,52-53H,15-21H2,1-14H3/t22-,23+,24-,25+,26+,27+,28-,31+,32+,33-,35-,36+,37-,39+,40+,41-,42-,43-/m1/s1
InChIKey
GFIQERTUSVTTRE-HCTDEEJFSA-N
Compound name
4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

879.49915 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.50643 276.6
[M+Na]+ 902.48837 280.2
[M-H]- 878.49187 275.9
[M+NH4]+ 897.53297 277.1
[M+K]+ 918.46231 258.6
[M+H-H2O]+ 862.49641 262.2
[M+HCOO]- 924.49735 278.3
[M+CH3COO]- 938.51300 281.4
[M+Na-2H]- 900.47382 307.3
[M]+ 879.49860 283.5
[M]- 879.49970 283.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe