CID 23724981

9-propionyljosamycin

Structural Information

Molecular Formula
C45H73NO16
SMILES
CCC(=O)O[C@H]1/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)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)OC)OC(=O)C)C
InChI
InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
InChIKey
NVBREHSOJSEKBQ-ZQMZUEOGSA-N
Compound name
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

39
Patents

883.4929 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.50018 307.4
[M+Na]+ 906.48212 309.0
[M-H]- 882.48562 307.1
[M+NH4]+ 901.52672 307.5
[M+K]+ 922.45606 290.2
[M+H-H2O]+ 866.49016 288.4
[M+HCOO]- 928.49110 307.9
[M+CH3COO]- 942.50675 316.4
[M+Na-2H]- 904.46757 334.2
[M]+ 883.49235 319.3
[M]- 883.49345 319.3
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

patents stripe