CID 9579271

(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)]-13-({[3-(5-bromo(2-thienyl))isoxazol-5-yl]methoxy}azamethylene)-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C42H61BrN4O12S
SMILES
CC[C@@H]1[C@@](C2[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(=NO4)C5=CC=C(S5)Br)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H61BrN4O12S/c1-12-32-42(9,52)38-23(4)34(44-26(7)48)21(2)17-41(8,54-19-27(18-53-38)45-55-20-28-16-29(46-59-28)31-13-14-33(43)60-31)37(24(5)35(49)25(6)39(51)57-32)58-40-36(50)30(47(10)11)15-22(3)56-40/h13-14,16,21-25,30,32,36-38,40,50,52H,12,15,17-20H2,1-11H3/b44-34?,45-27+/t21-,22-,23+,24+,25-,30+,32-,36-,37-,38?,40+,41-,42-/m1/s1
InChIKey
WQHNUXWIJSYUFW-RHXZZCQWSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[3-(5-bromothiophen-2-yl)-1,2-oxazol-5-yl]methoxyimino]-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-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

924.31903 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.32631 291.1
[M+Na]+ 947.30825 296.4
[M-H]- 923.31175 290.6
[M+NH4]+ 942.35285 292.8
[M+K]+ 963.28219 283.5
[M+H-H2O]+ 907.31629 276.0
[M+HCOO]- 969.31723 293.3
[M+CH3COO]- 983.33288 295.7
[M+Na-2H]- 945.29370 309.4
[M]+ 924.31848 308.1
[M]- 924.31958 308.1
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.