CID 479058

6-o-allyl ketolide

Structural Information

Molecular Formula
C42H61N3O10
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCCCC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C
InChI
InChI=1S/C42H61N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-13,16-17,20,22-27,31-32,35-37,39,48H,11,14-15,18-19,21H2,1-10H3,(H,44,50)/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1
InChIKey
PCEBVWDGYWRPDR-JTDJYLJUSA-N
Compound name
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-3-ylpropoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.43567 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.44295 277.9
[M+Na]+ 790.42489 283.1
[M-H]- 766.42839 273.4
[M+NH4]+ 785.46949 278.2
[M+K]+ 806.39883 266.7
[M+H-H2O]+ 750.43293 260.4
[M+HCOO]- 812.43387 279.2
[M+CH3COO]- 826.44952 297.1
[M+Na-2H]- 788.41034 294.3
[M]+ 767.43512 288.6
[M]- 767.43622 288.6
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

No patent data available for this compound.