CID 6478945

2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-6-[(2r,3r,4r,5s,6s)-4-(dimethylamino)-3,6-dihydroxy-5-[(e)-3-(3-quinolyl)allyloxy]tetrahydropyran-2-yl]oxy-15-(dimethylaminomethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Structural Information

Molecular Formula
C44H63N3O10
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O)OC/C=C/C3=CC4=CC=CC=C4N=C3)N(C)C)O)CC=O)C)\C)CN(C)C
InChI
InChI=1S/C44H63N3O10/c1-9-37-33(26-46(5)6)21-27(2)16-17-35(49)28(3)22-32(18-19-48)41(29(4)36(50)24-38(51)55-37)56-44-40(52)39(47(7)8)42(43(53)57-44)54-20-12-13-30-23-31-14-10-11-15-34(31)45-25-30/h10-17,19,21,23,25,28-29,32-33,36-37,39-44,50,52-53H,9,18,20,22,24,26H2,1-8H3/b13-12+,17-16+,27-21+/t28-,29+,32+,33-,36-,37-,39-,40-,41-,42+,43+,44-/m1/s1
InChIKey
RUBJAUJVNBCXRL-VSYSNRPISA-N
Compound name
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6S)-4-(dimethylamino)-3,6-dihydroxy-5-[(E)-3-quinolin-3-ylprop-2-enoxy]oxan-2-yl]oxy-15-[(dimethylamino)methyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.45135 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.45863 304.2
[M+Na]+ 816.44057 309.7
[M-H]- 792.44407 300.8
[M+NH4]+ 811.48517 304.8
[M+K]+ 832.41451 291.2
[M+H-H2O]+ 776.44861 281.9
[M+HCOO]- 838.44955 305.3
[M+CH3COO]- 852.46520 304.2
[M+Na-2H]- 814.42602 325.8
[M]+ 793.45080 321.8
[M]- 793.45190 321.8
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.