CID 6320711

Ru66798

Structural Information

Molecular Formula
C44H65ClN4O10
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)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=CC=C(C=C5)Cl)C
InChI
InChI=1S/C44H65ClN4O10/c1-12-34-44(8)38(49(42(54)59-44)20-14-13-19-48-23-32(46-24-48)30-15-17-31(45)18-16-30)27(4)35(50)25(2)22-43(7,55-11)39(28(5)36(51)29(6)40(53)57-34)58-41-37(52)33(47(9)10)21-26(3)56-41/h15-18,23-29,33-34,37-39,41,52H,12-14,19-22H2,1-11H3/t25-,26-,27+,28+,29-,33+,34-,37-,38-,39-,41+,43-,44-/m1/s1
InChIKey
RFZHSQHCQGSVEP-FWYGZVHJSA-N
Compound name
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-chlorophenyl)imidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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

844.4389 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.44618 265.4
[M+Na]+ 867.42812 272.3
[M-H]- 843.43162 262.5
[M+NH4]+ 862.47272 266.6
[M+K]+ 883.40206 256.3
[M+H-H2O]+ 827.43616 248.4
[M+HCOO]- 889.43710 267.8
[M+CH3COO]- 903.45275 308.7
[M+Na-2H]- 865.41357 280.1
[M]+ 844.43835 276.2
[M]- 844.43945 276.2
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.