CID 6320718

Ru3562

Structural Information

Molecular Formula
C43H63FN4O10
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)OC)C)C)N(C(=O)O2)NCCCC4=CC=NC5=CC=CC=C45)C
InChI
InChI=1S/C43H63FN4O10/c1-12-32-43(8)35(48(40(53)58-43)46-20-15-16-28-19-21-45-30-18-14-13-17-29(28)30)26(4)33(49)24(2)23-41(6,54-11)37(27(5)36(51)42(7,44)39(52)56-32)57-38-34(50)31(47(9)10)22-25(3)55-38/h13-14,17-19,21,24-27,31-32,34-35,37-38,46,50H,12,15-16,20,22-23H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
InChIKey
PLZQRPAUHVRAQK-ZAWHAJPISA-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-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

814.4528 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.46008 281.9
[M+Na]+ 837.44202 287.6
[M-H]- 813.44552 278.3
[M+NH4]+ 832.48662 282.6
[M+K]+ 853.41596 269.8
[M+H-H2O]+ 797.45006 265.0
[M+HCOO]- 859.45100 283.5
[M+CH3COO]- 873.46665 286.4
[M+Na-2H]- 835.42747 301.3
[M]+ 814.45225 294.8
[M]- 814.45335 294.8
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.