CID 170454516

(1s,2r,5r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-hydroxy-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

Structural Information

Molecular Formula
C43H65N5O11
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C(C(=O)[C@H](C(=O)O1)C)(C)O)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/c1-12-32-43(8)35(48(40(53)59-43)19-14-13-18-47-23-30(45-24-47)29-16-15-17-44-22-29)27(4)33(49)25(2)21-41(6,55-11)39(42(7,54)36(51)28(5)37(52)57-32)58-38-34(50)31(46(9)10)20-26(3)56-38/h15-17,22-28,31-32,34-35,38-39,50,54H,12-14,18-21H2,1-11H3/t25-,26-,27+,28-,31+,32-,34-,35-,38+,39+,41-,42?,43-/m1/s1
InChIKey
FGHNOZLWQODJNS-RWWQMXASSA-N
Compound name
(1S,2R,5R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-hydroxy-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

0
References

0
Patents

827.4681 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.475376 265.1
[M+Na]+ 850.457318 271.1
[M-H]- 826.460824 260.4
[M+NH4]+ 845.501923 265.3
[M+K]+ 866.431258 253.8
[M+H-H2O]+ 810.465360 247.3
[M+HCOO]- 872.466301 266.5
[M+CH3COO]- 886.481951 269.7
[M+Na-2H]- 848.442766 276.0
[M]+ 827.46755142 273.8
[M]- 827.46864858 273.8
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.