CID 133065671

Acetyl kitasamycin

Structural Information

Molecular Formula
C43H69NO16
SMILES
CCCC(=O)O[C@@H]1[C@H](OC(C[C@]1(C)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)OC(=O)C)O[C@@H]3[C@@H](C[C@@H]([C@@H](/C=C/C=C/C[C@@H](OC(=O)C[C@@H]([C@H]3OC)OC(=O)C)C)O)C)CC=O)C)C
InChI
InChI=1S/C43H69NO16/c1-12-16-33(49)58-41-27(5)54-35(23-43(41,8)51)59-37-26(4)55-42(40(57-29(7)47)36(37)44(9)10)60-38-30(19-20-45)21-24(2)31(48)18-15-13-14-17-25(3)53-34(50)22-32(39(38)52-11)56-28(6)46/h13-15,18,20,24-27,30-32,35-42,48,51H,12,16-17,19,21-23H2,1-11H3/b14-13+,18-15+/t24-,25-,26-,27+,30+,31+,32-,35?,36+,37-,38+,39+,40-,41+,42+,43-/m0/s1
InChIKey
YAQOKDYFTLGDSF-HWYPZJCRSA-N
Compound name
[(2R,3R,4S)-6-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-[[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-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

16
Patents

855.4616 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.46888 302.3
[M+Na]+ 878.45082 303.9
[M-H]- 854.45432 301.1
[M+NH4]+ 873.49542 302.1
[M+K]+ 894.42476 285.6
[M+H-H2O]+ 838.45886 283.6
[M+HCOO]- 900.45980 302.6
[M+CH3COO]- 914.47545 310.6
[M+Na-2H]- 876.43627 328.0
[M]+ 855.46105 312.0
[M]- 855.46215 312.0
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