CID 170454873

(1r,5r,7r,8r,9r,11r,14r,15s)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-18-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,13,16-trioxa-18-azabicyclo[13.3.0]octadecane-4,10,12,17-tetrone

Structural Information

Molecular Formula
C43H65N5O11
SMILES
CC[C@@H]1[C@@]2([C@@H](C(OC(=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)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C
InChI
InChI=1S/C43H65N5O11/c1-12-33-43(8)36(48(41(53)59-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)29(6)56-38(51)25(2)21-42(7,54-11)37(27(4)34(49)28(5)39(52)57-33)58-40-35(50)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,35-37,40,50H,12-14,18-21H2,1-11H3/t25-,26-,27+,28-,29?,32+,33-,35-,36-,37-,40+,42-,43-/m1/s1
InChIKey
JEUPBVKTTUAPBC-BJAUAALHSA-N
Compound name
(1R,5R,7R,8R,9R,11R,14R,15S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-18-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,13,16-trioxa-18-azabicyclo[13.3.0]octadecane-4,10,12,17-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.4681 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.475376 270.1
[M+Na]+ 850.457318 274.7
[M-H]- 826.460824 264.9
[M+NH4]+ 845.501923 269.9
[M+K]+ 866.431258 259.8
[M+H-H2O]+ 810.465360 253.7
[M+HCOO]- 872.466301 271.0
[M+CH3COO]- 886.481951 274.1
[M+Na-2H]- 848.442766 281.1
[M]+ 827.46755142 278.9
[M]- 827.46864858 278.9
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.