CID 9575635

[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] heptanoate

Structural Information

Molecular Formula
C45H76N2O12
SMILES
CCCCCCC(=O)O[C@H]1[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC2=CC=CC=C2)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C
InChI
InChI=1S/C45H76N2O12/c1-12-14-15-19-23-36(48)58-39-31(6)41(59-43-38(49)34(47(10)11)26-29(4)56-43)44(8,52)27-28(3)37(46-55-25-20-24-54-33-21-17-16-18-22-33)30(5)40(50)45(9,53)35(13-2)57-42(51)32(39)7/h16-18,21-22,28-32,34-35,38-41,43,49-50,52-53H,12-15,19-20,23-27H2,1-11H3/b46-37+/t28-,29-,30+,31+,32-,34+,35-,38-,39+,40-,41-,43+,44?,45-/m1/s1
InChIKey
URLSTGXBXTWVCI-DQLKTHQKSA-N
Compound name
[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.53986 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.54714 296.4
[M+Na]+ 859.52908 301.6
[M-H]- 835.53258 294.4
[M+NH4]+ 854.57368 297.1
[M+K]+ 875.50302 281.9
[M+H-H2O]+ 819.53712 276.7
[M+HCOO]- 881.53806 297.8
[M+CH3COO]- 895.55371 310.0
[M+Na-2H]- 857.51453 324.3
[M]+ 836.53931 308.3
[M]- 836.54041 308.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.