CID 170454719

(1s,2r,5r,7r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-(hydroxymethyl)-9-methoxy-1,5,9,11,13-pentamethyl-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@H](C(=O)[C@H](C(=O)O1)C)CO)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/c1-11-33-43(7)37(48(41(54)59-43)18-13-12-17-47-22-31(45-24-47)29-15-14-16-44-21-29)27(4)34(50)25(2)20-42(6,55-10)38(30(23-49)35(51)28(5)39(53)57-33)58-40-36(52)32(46(8)9)19-26(3)56-40/h14-16,21-22,24-28,30,32-33,36-38,40,49,52H,11-13,17-20,23H2,1-10H3/t25-,26-,27+,28-,30+,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChIKey
HJMBCPRRWDYNST-IXQVEAIJSA-N
Compound name
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-(hydroxymethyl)-9-methoxy-1,5,9,11,13-pentamethyl-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.475376 273.5
[M+Na]+ 850.457318 278.8
[M-H]- 826.460824 268.1
[M+NH4]+ 845.501923 273.3
[M+K]+ 866.431258 263.0
[M+H-H2O]+ 810.465360 255.2
[M+HCOO]- 872.466301 274.3
[M+CH3COO]- 886.481951 277.4
[M+Na-2H]- 848.442766 283.3
[M]+ 827.46755142 281.8
[M]- 827.46864858 281.8
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.