CID 6478943

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

Structural Information

Molecular Formula
C42H58N2O11
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)O/C=C\CC3=CC4=CC=CC=C4N=C3)N(C)C)O)CC=O)C)\C)CO
InChI
InChI=1S/C42H58N2O11/c1-7-35-31(24-46)19-25(2)14-15-33(47)26(3)20-30(16-17-45)39(27(4)34(48)22-36(49)53-35)54-42-38(50)37(44(5)6)40(41(51)55-42)52-18-10-11-28-21-29-12-8-9-13-32(29)43-23-28/h8-10,12-15,17-19,21,23,26-27,30-31,34-35,37-42,46,48,50-51H,7,11,16,20,22,24H2,1-6H3/b15-14+,18-10-,25-19+/t26-,27+,30+,31-,34-,35-,37-,38-,39-,40+,41+,42-/m1/s1
InChIKey
FUGJQRZQSSXQGY-JXAIPYDLSA-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-[(Z)-3-quinolin-3-ylprop-1-enoxy]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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

766.40405 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.41133 293.1
[M+Na]+ 789.39327 298.6
[M-H]- 765.39677 288.6
[M+NH4]+ 784.43787 293.2
[M+K]+ 805.36721 280.4
[M+H-H2O]+ 749.40131 271.3
[M+HCOO]- 811.40225 294.0
[M+CH3COO]- 825.41790 291.8
[M+Na-2H]- 787.37872 312.1
[M]+ 766.40350 305.9
[M]- 766.40460 305.9
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.