CID 6320710

Ru63013

Structural Information

Molecular Formula
C46H67N3O10
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)CCCCC4=CC=C(C=C4)C5=CC=NC=C5)C
InChI
InChI=1S/C46H67N3O10/c1-12-36-46(8)40(49(44(54)59-46)24-14-13-15-32-16-18-33(19-17-32)34-20-22-47-23-21-34)29(4)37(50)27(2)26-45(7,55-11)41(30(5)38(51)31(6)42(53)57-36)58-43-39(52)35(48(9)10)25-28(3)56-43/h16-23,27-31,35-36,39-41,43,52H,12-15,24-26H2,1-11H3/t27-,28-,29+,30+,31-,35+,36-,39-,40-,41-,43+,45-,46-/m1/s1
InChIKey
JQXOVFOFHVYGIL-YVKOSFMQSA-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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-4-ylphenyl)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

1
References

0
Patents

821.48267 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.48995 287.1
[M+Na]+ 844.47189 293.6
[M-H]- 820.47539 284.1
[M+NH4]+ 839.51649 288.0
[M+K]+ 860.44583 274.7
[M+H-H2O]+ 804.47993 268.9
[M+HCOO]- 866.48087 288.9
[M+CH3COO]- 880.49652 308.7
[M+Na-2H]- 842.45734 305.1
[M]+ 821.48212 300.3
[M]- 821.48322 300.3
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.