CID 9579212

(9s,19s,1r,2r,3r,5r,8r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-13-{[(5-pyrimidin-2-yl(2-thienyl))methoxy]azamethylene}-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C43H63N5O11S
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@H](C(=O)O1)C)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=N5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C43H63N5O11S/c1-12-33-43(9,53)38-25(4)34(46-28(7)49)23(2)19-42(8,55-21-29(20-54-38)47-56-22-30-14-15-32(60-30)39-44-16-13-17-45-39)37(26(5)35(50)27(6)40(52)58-33)59-41-36(51)31(48(10)11)18-24(3)57-41/h13-17,23-27,31,33,36-38,41,51,53H,12,18-22H2,1-11H3/b46-34?,47-29+/t23-,24-,25+,26+,27-,31+,33-,36-,37-,38-,41+,42-,43-/m1/s1
InChIKey
FXZHLEGZKQEFPB-LVPLCHKXSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-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

857.4245 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.43178 294.8
[M+Na]+ 880.41372 300.4
[M-H]- 856.41722 291.0
[M+NH4]+ 875.45832 295.4
[M+K]+ 896.38766 280.8
[M+H-H2O]+ 840.42176 275.1
[M+HCOO]- 902.42270 295.9
[M+CH3COO]- 916.43835 298.4
[M+Na-2H]- 878.39917 313.2
[M]+ 857.42395 313.3
[M]- 857.42505 313.3
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.