CID 135480587

(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-13-{[(3-imidazol-2-ylisoxazol-5-yl)methoxy]azamethylene}-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
C41H62N6O12
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=NC=CN5)/CO2)C)C)C)(C)O
InChI
InChI=1S/C41H62N6O12/c1-12-31-41(9,52)36-23(4)32(44-26(7)48)21(2)17-40(8,54-19-27(18-53-36)45-55-20-28-16-29(46-59-28)37-42-13-14-43-37)35(24(5)33(49)25(6)38(51)57-31)58-39-34(50)30(47(10)11)15-22(3)56-39/h13-14,16,21-25,30-31,34-36,39,50,52H,12,15,17-20H2,1-11H3,(H,42,43)/b44-32?,45-27+/t21-,22-,23+,24+,25-,30+,31-,34-,35-,36?,39+,40-,41-/m1/s1
InChIKey
KEGBSBKYEAEYRR-GYFUOUDASA-N
Compound name
N-[(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-13-[[3-(1H-imidazol-2-yl)-1,2-oxazol-5-yl]methoxyimino]-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

830.44257 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.44985 283.7
[M+Na]+ 853.43179 286.5
[M-H]- 829.43529 278.8
[M+NH4]+ 848.47639 283.2
[M+K]+ 869.40573 272.7
[M+H-H2O]+ 813.43983 265.3
[M+HCOO]- 875.44077 283.8
[M+CH3COO]- 889.45642 286.5
[M+Na-2H]- 851.41724 297.0
[M]+ 830.44202 295.5
[M]- 830.44312 295.5
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.