CID 9579273

(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-(phenylmethylene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C41H62N2O10
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(=C/C4=CC=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C41H62N2O10/c1-12-32-41(9,48)37-25(4)33(42-28(7)44)23(2)20-40(8,50-22-30(21-49-37)19-29-16-14-13-15-17-29)36(26(5)34(45)27(6)38(47)52-32)53-39-35(46)31(43(10)11)18-24(3)51-39/h13-17,19,23-27,31-32,35-37,39,46,48H,12,18,20-22H2,1-11H3/b30-19+,42-33?/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37?,39+,40-,41-/m1/s1
InChIKey
UZJPOLZISHZJDR-LVEWGNEDSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-benzylidene-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

742.4404 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.44768 296.1
[M+Na]+ 765.42962 299.5
[M-H]- 741.43312 292.2
[M+NH4]+ 760.47422 295.7
[M+K]+ 781.40356 278.9
[M+H-H2O]+ 725.43766 276.4
[M+HCOO]- 787.43860 296.4
[M+CH3COO]- 801.45425 294.1
[M+Na-2H]- 763.41507 318.9
[M]+ 742.43985 308.3
[M]- 742.44095 308.3
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.