CID 9579208

(ne)-n-[(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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(6-thiazol-2-yl-3-pyridyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C43H62FN5O11S
SMILES
CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[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/C43H62FN5O11S/c1-12-32-43(9,54)37-25(4)33(47-27(6)50)23(2)18-41(7,56-22-29(21-55-37)48-57-20-28-13-14-30(46-19-28)38-45-15-16-61-38)36(26(5)35(52)42(8,44)40(53)59-32)60-39-34(51)31(49(10)11)17-24(3)58-39/h13-16,19,23-26,31-32,34,36-37,39,51,54H,12,17-18,20-22H2,1-11H3/b47-33?,48-29+/t23-,24-,25+,26+,31+,32-,34-,36-,37-,39+,41-,42+,43-/m1/s1
InChIKey
SEIGOIQTFJXHLR-VSAQHLNYSA-N
Compound name
N-[(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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[6-(1,3-thiazol-2-yl)pyridin-3-yl]methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.41504 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.42232 288.8
[M+Na]+ 898.40426 294.9
[M-H]- 874.40776 285.7
[M+NH4]+ 893.44886 289.7
[M+K]+ 914.37820 273.8
[M+H-H2O]+ 858.41230 269.5
[M+HCOO]- 920.41324 290.3
[M+CH3COO]- 934.42889 292.9
[M+Na-2H]- 896.38971 308.2
[M]+ 875.41449 307.5
[M]- 875.41559 307.5
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

No patent data available for this compound.