CID 5276724

A323348

Structural Information

Molecular Formula
C44H55FN4O10
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)C#CC4=CC(=NO4)C5=CC6=CC=CC=C6N=C5)C)C)NC(=O)O2)C
InChI
InChI=1S/C44H55FN4O10/c1-11-33-44(8)36(47-41(54)58-44)25(4)34(50)23(2)21-42(6,17-16-29-20-31(48-59-29)28-19-27-14-12-13-15-30(27)46-22-28)38(26(5)37(52)43(7,45)40(53)56-33)57-39-35(51)32(49(9)10)18-24(3)55-39/h12-15,19-20,22-26,32-33,35-36,38-39,51H,11,18,21H2,1-10H3,(H,47,54)/t23-,24-,25+,26+,32+,33-,35-,36-,38-,39+,42+,43+,44-/m1/s1
InChIKey
JRCWKGMYPFAHFK-PNRNSDFDSA-N
Compound name
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-[2-(3-quinolin-3-yl-1,2-oxazol-5-yl)ethynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.3902 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.39748 280.6
[M+Na]+ 841.37942 285.5
[M-H]- 817.38292 272.6
[M+NH4]+ 836.42402 280.1
[M+K]+ 857.35336 271.4
[M+H-H2O]+ 801.38746 264.6
[M+HCOO]- 863.38840 280.9
[M+CH3COO]- 877.40405 283.6
[M+Na-2H]- 839.36487 290.2
[M]+ 818.38965 291.7
[M]- 818.39075 291.7
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.