CID 5495914

(nz)-n-[(1r,2r,3r,6s,8r,9r,10r,13z,16s,18r)-13-[[5-(6-amino-2-pyridyl)-2-thienyl]methoxyimino]-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-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

Structural Information

Molecular Formula
C44H64FN5O11S
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=CC=C(S4)C5=NC(=CC=C5)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C44H64FN5O11S/c1-12-33-44(9,55)39-25(4)35(47-27(6)51)23(2)19-42(7,57-21-28(20-56-39)49-58-22-29-16-17-32(62-29)30-14-13-15-34(46)48-30)38(26(5)37(53)43(8,45)41(54)60-33)61-40-36(52)31(50(10)11)18-24(3)59-40/h13-17,23-26,31,33,36,38-40,52,55H,12,18-22H2,1-11H3,(H2,46,48)/b47-35?,49-28-/t23-,24-,25+,26+,31+,33-,36-,38-,39-,40+,42-,43+,44-/m1/s1
InChIKey
DAIHWTNEQVPJNZ-LHDXBMECSA-N
Compound name
N-[(1R,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[5-(6-aminopyridin-2-yl)thiophen-2-yl]methoxyimino]-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-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

889.4307 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.43798 298.4
[M+Na]+ 912.41992 304.7
[M-H]- 888.42342 296.7
[M+NH4]+ 907.46452 300.0
[M+K]+ 928.39386 285.9
[M+H-H2O]+ 872.42796 279.5
[M+HCOO]- 934.42890 300.4
[M+CH3COO]- 948.44455 302.7
[M+Na-2H]- 910.40537 322.2
[M]+ 889.43015 319.8
[M]- 889.43125 319.8
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.