CID 6918484

Hmr-3562

Structural Information

Molecular Formula
C43H64FN5O10
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)CCCCN4C=C(N=C4)C5=CN=CC=C5)C
InChI
InChI=1S/C43H64FN5O10/c1-12-32-43(8)35(49(40(54)59-43)19-14-13-18-48-23-30(46-24-48)29-16-15-17-45-22-29)27(4)33(50)25(2)21-41(6,55-11)37(28(5)36(52)42(7,44)39(53)57-32)58-38-34(51)31(47(9)10)20-26(3)56-38/h15-17,22-28,31-32,34-35,37-38,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
InChIKey
RSIQCUSPSFSWMQ-XXTFOGKVSA-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-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

23
Patents

829.46375 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.47103 267.3
[M+Na]+ 852.45297 273.6
[M-H]- 828.45647 262.8
[M+NH4]+ 847.49757 267.6
[M+K]+ 868.42691 255.5
[M+H-H2O]+ 812.46101 249.4
[M+HCOO]- 874.46195 268.8
[M+CH3COO]- 888.47760 271.9
[M+Na-2H]- 850.43842 278.3
[M]+ 829.46320 276.7
[M]- 829.46430 276.7
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

patents stripe