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 299.8
[M+Na]+ 864.43522 301.4
[M-H]- 840.43872 298.6
[M+NH4]+ 859.47982 299.6
[M+K]+ 880.40916 283.3
[M+H-H2O]+ 824.44326 281.2
[M+HCOO]- 886.44420 300.3
[M+CH3COO]- 900.45985 308.1
[M+Na-2H]- 862.42067 325.5
[M]+ 841.44545 309.5
[M]- 841.44655 309.5
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.