CID 76971499

Midecamycin a4

Structural Information

Molecular Formula
C42H67NO15
SMILES
CCCC(=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(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)CC)C)C)CC=O)C)C
InChI
InChI=1S/C42H67NO15/c1-11-16-32(47)56-40-27(6)53-34(23-42(40,7)50)57-37-26(5)54-41(36(49)35(37)43(8)9)58-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(48)22-30(39(38)51-10)55-31(46)12-2/h13-15,18,20,24-28,30,34-41,49-50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27+,28+,30-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
InChIKey
NLUFZUPOQMATMY-VPLIJDJMSA-N
Compound name
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

825.45105 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.45833 298.2
[M+Na]+ 848.44027 300.3
[M-H]- 824.44377 296.1
[M+NH4]+ 843.48487 297.9
[M+K]+ 864.41421 282.3
[M+H-H2O]+ 808.44831 279.6
[M+HCOO]- 870.44925 298.5
[M+CH3COO]- 884.46490 305.5
[M+Na-2H]- 846.42572 323.3
[M]+ 825.45050 306.7
[M]- 825.45160 306.7
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

patents stripe