CID 6478944

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-16-ethyl-4-hydroxy-15-(methoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Structural Information

Molecular Formula
C43H60N2O11
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)COC
InChI
InChI=1S/C43H60N2O11/c1-8-36-32(25-52-7)20-26(2)15-16-34(47)27(3)21-31(17-18-46)40(28(4)35(48)23-37(49)54-36)55-43-39(50)38(45(5)6)41(42(51)56-43)53-19-11-12-29-22-30-13-9-10-14-33(30)44-24-29/h9-16,18,20,22,24,27-28,31-32,35-36,38-43,48,50-51H,8,17,19,21,23,25H2,1-7H3/b12-11+,16-15+,26-20+/t27-,28+,31+,32-,35-,36-,38-,39-,40-,41+,42+,43-/m1/s1
InChIKey
QPQIROMPHDPSOX-IVYYWPHWSA-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-16-ethyl-4-hydroxy-15-(methoxymethyl)-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

780.41974 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.42702 297.3
[M+Na]+ 803.40896 302.9
[M-H]- 779.41246 293.1
[M+NH4]+ 798.45356 297.5
[M+K]+ 819.38290 284.0
[M+H-H2O]+ 763.41700 281.0
[M+HCOO]- 825.41794 298.2
[M+CH3COO]- 839.43359 295.8
[M+Na-2H]- 801.39441 316.2
[M]+ 780.41919 310.3
[M]- 780.42029 310.3
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.