CID 6446733

9,4''-diacetyl-4''-depropionylmidecamycin

Structural Information

Molecular Formula
C42H67NO16
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)OC(=O)C)(C)O)N(C)C)O)CC=O)C)OC(=O)C)C
InChI
InChI=1S/C42H67NO16/c1-12-32(47)57-31-21-33(48)52-24(3)16-14-13-15-17-30(55-27(6)45)23(2)20-29(18-19-44)38(39(31)51-11)59-41-36(49)35(43(9)10)37(25(4)54-41)58-34-22-42(8,50)40(26(5)53-34)56-28(7)46/h13-15,17,19,23-26,29-31,34-41,49-50H,12,16,18,20-22H2,1-11H3/b14-13+,17-15+/t23-,24-,25-,26+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
InChIKey
YLMAKVCEJQGBBH-QECIFPIFSA-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)-5-acetyloxy-4-hydroxy-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

841.446 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.45328 289.2
[M+Na]+ 864.43522 288.7
[M+NH4]+ 859.47982 289.0
[M+K]+ 880.40916 291.5
[M-H]- 840.43872 282.7
[M+Na-2H]- 862.42067 309.5
[M]+ 841.44545 287.7
[M]- 841.44655 287.7
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.