CID 6320719

Ru69697

Structural Information

Molecular Formula
C46H70N4O10
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)NCCCCCCC4=CC=NC5=CC=CC=C45)C
InChI
InChI=1S/C46H70N4O10/c1-12-36-46(8)40(50(44(55)60-46)48-23-18-14-13-15-19-32-22-24-47-34-21-17-16-20-33(32)34)29(4)37(51)27(2)26-45(7,56-11)41(30(5)38(52)31(6)42(54)58-36)59-43-39(53)35(49(9)10)25-28(3)57-43/h16-17,20-22,24,27-31,35-36,39-41,43,48,53H,12-15,18-19,23,25-26H2,1-11H3/t27-,28-,29+,30+,31-,35+,36-,39-,40-,41-,43+,45-,46-/m1/s1
InChIKey
DYNUTJMRFIAMDT-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-(6-quinolin-4-ylhexylamino)-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

838.5092 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.51648 292.7
[M+Na]+ 861.49842 297.9
[M-H]- 837.50192 288.5
[M+NH4]+ 856.54302 293.1
[M+K]+ 877.47236 281.4
[M+H-H2O]+ 821.50646 275.3
[M+HCOO]- 883.50740 293.8
[M+CH3COO]- 897.52305 315.8
[M+Na-2H]- 859.48387 311.7
[M]+ 838.50865 305.6
[M]- 838.50975 305.6
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.