CID 6478763

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

Structural Information

Molecular Formula
C42H58N2O10
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)C=O)C)\C)COC/C=C/C3=CC4=CC=CC=C4N=C3
InChI
InChI=1S/C42H58N2O10/c1-8-36-32(24-51-17-11-12-29-20-30-13-9-10-14-33(30)43-22-29)18-25(2)15-16-34(46)26(3)19-31(23-45)41(27(4)35(47)21-37(48)53-36)54-42-40(50)38(44(6)7)39(49)28(5)52-42/h9-16,18,20,22-23,26-28,31-32,35-36,38-42,47,49-50H,8,17,19,21,24H2,1-7H3/b12-11+,16-15+,25-18+/t26-,27+,28-,31?,32-,35-,36-,38+,39-,40-,41-,42+/m1/s1
InChIKey
VKEYGCKPFZDQTL-QWCSWULLSA-N
Compound name
(4R,5S,6R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(E)-3-quinolin-3-ylprop-2-enoxy]methyl]-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.4091 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.41638 284.8
[M+Na]+ 773.39832 284.4
[M-H]- 749.40182 290.1
[M+NH4]+ 768.44292 273.4
[M+K]+ 789.37226 285.0
[M+H-H2O]+ 733.40636 276.7
[M+HCOO]- 795.40730 285.4
[M+CH3COO]- 809.42295 290.8
[M+Na-2H]- 771.38377 312.1
[M]+ 750.40855 284.2
[M]- 750.40965 284.2
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.