CID 57393422

Chembl1908336

Structural Information

Molecular Formula
C41H67NO15
SMILES
CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)C(=O)OCC)C)O)C)CC=O)C)C
InChI
InChI=1S/C41H67NO15/c1-11-30(45)55-38-26(6)53-32(22-41(38,7)49)56-35-25(5)54-40(34(47)33(35)42(8)9)57-36-27(18-19-43)20-23(3)29(44)17-15-13-14-16-24(4)52-31(46)21-28(37(36)50-10)39(48)51-12-2/h13-15,17,19,23-29,32-38,40,44,47,49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28-,29+,32+,33-,34-,35-,36+,37+,38+,40+,41-/m1/s1
InChIKey
NGNBWGMTPDSDCJ-QDFUUMMMSA-N
Compound name
ethyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

813.45105 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.45833 295.9
[M+Na]+ 836.44027 298.0
[M-H]- 812.44377 293.5
[M+NH4]+ 831.48487 295.6
[M+K]+ 852.41421 280.8
[M+H-H2O]+ 796.44831 277.4
[M+HCOO]- 858.44925 296.3
[M+CH3COO]- 872.46490 302.0
[M+Na-2H]- 834.42572 321.2
[M]+ 813.45050 304.2
[M]- 813.45160 304.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe