CID 6441568

Leucomycin v, 4(sup b)-acetate 3-propanoate

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)OC(=O)C)(C)O)N(C)C)O)CC=O)C)O)C
InChI
InChI=1S/C40H65NO15/c1-11-30(45)54-29-20-31(46)50-23(3)15-13-12-14-16-28(44)22(2)19-27(17-18-42)36(37(29)49-10)56-39-34(47)33(41(8)9)35(24(4)52-39)55-32-21-40(7,48)38(25(5)51-32)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,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
KOQURIVQVVRBPL-HUFPKKMTSA-N
Compound name
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-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-10-hydroxy-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

13
Patents

799.4354 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.442676 293.4
[M+Na]+ 822.424618 295.5
[M-H]- 798.428124 291.0
[M+NH4]+ 817.469223 293.1
[M+K]+ 838.398558 278.4
[M+H-H2O]+ 782.432660 275.0
[M+HCOO]- 844.433601 293.8
[M+CH3COO]- 858.449251 299.4
[M+Na-2H]- 820.410066 318.6
[M]+ 799.43485142 301.7
[M]- 799.43594858 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

patents stripe