CID 9579209

(1r,2r,3r,6s,8r,9r,10r,13e,16s,18r)-9-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-imino-2,6,8,10,16,18-hexamethyl-13-[(6-thiazol-2-yl-3-pyridyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione

Structural Information

Molecular Formula
C41H60FN5O10S
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=N)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CN=C(C=C4)C5=NC=CS5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C41H60FN5O10S/c1-11-30-41(8,51)35-24(4)31(43)22(2)17-39(6,53-21-27(20-52-35)46-54-19-26-12-13-28(45-18-26)36-44-14-15-58-36)34(25(5)33(49)40(7,42)38(50)56-30)57-37-32(48)29(47(9)10)16-23(3)55-37/h12-15,18,22-25,29-30,32,34-35,37,43,48,51H,11,16-17,19-21H2,1-10H3/b43-31?,46-27+/t22-,23-,24+,25+,29+,30-,32-,34-,35-,37+,39-,40+,41-/m1/s1
InChIKey
LGTGRYWWTXXTPE-HNFDZVMNSA-N
Compound name
(1R,2R,3R,6S,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-imino-2,6,8,10,16,18-hexamethyl-13-[[6-(1,3-thiazol-2-yl)pyridin-3-yl]methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.4045 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.41178 284.6
[M+Na]+ 856.39372 291.1
[M-H]- 832.39722 280.4
[M+NH4]+ 851.43832 285.3
[M+K]+ 872.36766 271.0
[M+H-H2O]+ 816.40176 265.4
[M+HCOO]- 878.40270 286.1
[M+CH3COO]- 892.41835 288.8
[M+Na-2H]- 854.37917 303.2
[M]+ 833.40395 301.8
[M]- 833.40505 301.8
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

No patent data available for this compound.