CID 6478946

2-[(4r,5s,6s,7r,9r,11e,13e,15r,16r)-15-(benzyloxymethyl)-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-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Structural Information

Molecular Formula
C49H64N2O11
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)COCC5=CC=CC=C5
InChI
InChI=1S/C49H64N2O11/c1-7-42-38(30-58-29-34-14-9-8-10-15-34)24-31(2)19-20-40(53)32(3)25-37(21-22-52)46(33(4)41(54)27-43(55)60-42)61-49-45(56)44(51(5)6)47(48(57)62-49)59-23-13-16-35-26-36-17-11-12-18-39(36)50-28-35/h8-20,22,24,26,28,32-33,37-38,41-42,44-49,54,56-57H,7,21,23,25,27,29-30H2,1-6H3/b16-13+,20-19+,31-24+/t32-,33+,37+,38-,41-,42-,44-,45-,46-,47+,48+,49-/m1/s1
InChIKey
XJUSHUMQSNVWGH-MMXRSOLYSA-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-5,9,13-trimethyl-2,10-dioxo-15-(phenylmethoxymethyl)-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.451 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.45828 310.4
[M+Na]+ 879.44022 317.4
[M-H]- 855.44372 307.4
[M+NH4]+ 874.48482 311.4
[M+K]+ 895.41416 297.5
[M+H-H2O]+ 839.44826 287.2
[M+HCOO]- 901.44920 311.7
[M+CH3COO]- 915.46485 307.6
[M+Na-2H]- 877.42567 329.4
[M]+ 856.45045 328.1
[M]- 856.45155 328.1
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.