CID 6479223

Platenomycin a1

Structural Information

Molecular Formula
C43H71NO15
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)CC(C)C)(C)O)N(C)C)O)CC=O)C)O)C
InChI
InChI=1S/C43H71NO15/c1-12-32(47)56-31-22-34(49)53-26(5)16-14-13-15-17-30(46)25(4)21-29(18-19-45)39(40(31)52-11)59-42-37(50)36(44(9)10)38(27(6)55-42)58-35-23-43(8,51)41(28(7)54-35)57-33(48)20-24(2)3/h13-15,17,19,24-31,35-42,46,50-51H,12,16,18,20-23H2,1-11H3/b14-13+,17-15+/t25-,26-,27-,28+,29+,30+,31-,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1
InChIKey
MGVDOYIXWZRNIN-JREGAVMUSA-N
Compound name
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-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] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

841.48236 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.48964 301.2
[M+Na]+ 864.47158 303.3
[M-H]- 840.47508 299.8
[M+NH4]+ 859.51618 301.2
[M+K]+ 880.44552 285.5
[M+H-H2O]+ 824.47962 282.4
[M+HCOO]- 886.48056 301.8
[M+CH3COO]- 900.49621 308.0
[M+Na-2H]- 862.45703 327.5
[M]+ 841.48181 311.8
[M]- 841.48291 311.8
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

No patent data available for this compound.