CID 6444845

9-acetyl-4''-depropionylmidecamycin

Structural Information

Molecular Formula
C40H65NO15
SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)OC(=O)C)C
InChI
InChI=1S/C40H65NO15/c1-11-30(44)54-29-20-31(45)50-23(3)15-13-12-14-16-28(53-26(6)43)22(2)19-27(17-18-42)36(37(29)49-10)56-39-34(46)33(41(8)9)35(24(4)52-39)55-32-21-40(7,48)38(47)25(5)51-32/h12-14,16,18,22-25,27-29,32-39,46-48H,11,15,17,19-21H2,1-10H3/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1
InChIKey
RGMPGMYEOQNLRJ-HUFPKKMTSA-N
Compound name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-acetyloxy-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.4354 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.44268 293.4
[M+Na]+ 822.42462 295.5
[M-H]- 798.42812 291.0
[M+NH4]+ 817.46922 293.1
[M+K]+ 838.39856 278.4
[M+H-H2O]+ 782.43266 275.0
[M+HCOO]- 844.43360 293.8
[M+CH3COO]- 858.44925 299.4
[M+Na-2H]- 820.41007 318.6
[M]+ 799.43485 301.7
[M]- 799.43595 301.7
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.