CID 5496038

(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-13-({[3-(2-nitrophenyl)isoxazol-5-yl]methoxy}azamethylene)-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C44H63N5O14
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=CC=C5[N+](=O)[O-])/CO2)C)C)C)(C)O
InChI
InChI=1S/C44H63N5O14/c1-12-35-44(9,54)40-25(4)36(45-28(7)50)23(2)19-43(8,39(26(5)37(51)27(6)41(53)61-35)62-42-38(52)34(48(10)11)17-24(3)60-42)58-21-29(20-57-40)46-59-22-30-18-32(47-63-30)31-15-13-14-16-33(31)49(55)56/h13-16,18,23-27,34-35,38-40,42,52,54H,12,17,19-22H2,1-11H3/b45-36?,46-29-/t23-,24-,25+,26+,27-,34+,35-,38-,39-,40?,42+,43-,44-/m1/s1
InChIKey
MRDZTIVSRVRDHS-JUBKBFDPSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13Z,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-13-[[3-(2-nitrophenyl)-1,2-oxazol-5-yl]methoxyimino]-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

885.43713 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.44441 302.1
[M+Na]+ 908.42635 304.8
[M-H]- 884.42985 301.4
[M+NH4]+ 903.47095 303.8
[M+K]+ 924.40029 290.0
[M+H-H2O]+ 868.43439 286.0
[M+HCOO]- 930.43533 304.1
[M+CH3COO]- 944.45098 306.3
[M+Na-2H]- 906.41180 332.6
[M]+ 885.43658 329.9
[M]- 885.43768 329.9
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.