CID 5276712

Ru66080

Structural Information

Molecular Formula
C52H81N3O13
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCC5=CC=NC6=CC=CC=C56)C
InChI
InChI=1S/C52H81N3O13/c1-15-39-52(10)44(55(49(60)68-52)25-19-18-20-35-23-24-53-37-22-17-16-21-36(35)37)31(4)41(56)29(2)27-51(9,62-14)46(67-48-42(57)38(54(11)12)26-30(3)63-48)32(5)43(33(6)47(59)65-39)66-40-28-50(8,61-13)45(58)34(7)64-40/h16-17,21-24,29-34,38-40,42-46,48,57-58H,15,18-20,25-28H2,1-14H3/t29-,30-,31+,32+,33-,34+,38+,39-,40?,42-,43?,44-,45+,46-,48+,50-,51-,52-/m1/s1
InChIKey
RUXVWSRWOSUUMV-OAHORUMPSA-N
Compound name
(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.57697 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.58425 299.2
[M+Na]+ 978.56619 304.4
[M-H]- 954.56969 295.9
[M+NH4]+ 973.61079 299.9
[M+K]+ 994.54013 286.2
[M+H-H2O]+ 938.57423 285.1
[M+HCOO]- 1000.5752 300.5
[M+CH3COO]- 1014.5908 303.0
[M+Na-2H]- 976.55164 320.2
[M]+ 955.57642 311.1
[M]- 955.57752 311.1
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.