CID 5496042

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

Structural Information

Molecular Formula
C41H63N3O11
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=CC=C4)/CO2)C)C)C)(C)O
InChI
InChI=1S/C41H63N3O11/c1-12-32-41(9,49)37-25(4)33(42-28(7)45)23(2)19-40(8,51-22-30(21-50-37)43-52-20-29-16-14-13-15-17-29)36(26(5)34(46)27(6)38(48)54-32)55-39-35(47)31(44(10)11)18-24(3)53-39/h13-17,23-27,31-32,35-37,39,47,49H,12,18-22H2,1-11H3/b42-33?,43-30-/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37?,39+,40-,41-/m1/s1
InChIKey
APXSNLGIZTWUOV-KIFRKDIRSA-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-5,7-dioxo-13-phenylmethoxyimino-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

773.4463 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.45358 302.8
[M+Na]+ 796.43552 305.5
[M-H]- 772.43902 298.7
[M+NH4]+ 791.48012 302.3
[M+K]+ 812.40946 285.7
[M+H-H2O]+ 756.44356 283.0
[M+HCOO]- 818.44450 302.8
[M+CH3COO]- 832.46015 303.3
[M+Na-2H]- 794.42097 326.8
[M]+ 773.44575 315.6
[M]- 773.44685 315.6
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.