CID 5276719

Ru62543

Structural Information

Molecular Formula
C43H72N2O10
SMILES
CCC#CCCCCCCCCN1[C@@H]2[C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O[C@@H]([C@]2(OC1=O)C)CC)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C
InChI
InChI=1S/C43H72N2O10/c1-13-15-16-17-18-19-20-21-22-23-24-45-37-29(5)34(46)27(3)26-42(8,51-12)38(54-40-36(48)32(44(10)11)25-28(4)52-40)30(6)35(47)31(7)39(49)53-33(14-2)43(37,9)55-41(45)50/h27-33,36-38,40,48H,13-14,17-26H2,1-12H3/t27-,28-,29+,30+,31-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChIKey
CSBGKZPDZVXEEM-JSHQOAPESA-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-15-dodec-9-ynyl-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

776.5187 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.52598 262.6
[M+Na]+ 799.50792 267.3
[M-H]- 775.51142 264.6
[M+NH4]+ 794.55252 258.5
[M+K]+ 815.48186 264.7
[M+H-H2O]+ 759.51596 256.3
[M+HCOO]- 821.51690 259.1
[M+CH3COO]- 835.53255 296.3
[M+Na-2H]- 797.49337 305.5
[M]+ 776.51815 263.7
[M]- 776.51925 263.7
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.