CID 6478941

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

Structural Information

Molecular Formula
C41H67NO15
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)OCC=C)N(C)C)O)CC=O)C)\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC
InChI
InChI=1S/C41H67NO15/c1-11-17-52-36-32(42(7)8)34(48)40(57-39(36)49)56-35-24(5)29(45)20-31(46)55-30(12-2)27(18-22(3)13-14-28(44)23(4)19-26(35)15-16-43)21-53-41-38(51-10)37(50-9)33(47)25(6)54-41/h11,13-14,16,18,23-27,29-30,32-41,45,47-49H,1,12,15,17,19-21H2,2-10H3/b14-13+,22-18+/t23-,24+,25-,26+,27-,29-,30-,32-,33-,34-,35-,36+,37-,38-,39+,40-,41-/m1/s1
InChIKey
CWSIGZNLTPVLOI-KMQHNZNNSA-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-prop-2-enoxyoxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-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

813.45105 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.45833 298.9
[M+Na]+ 836.44027 301.5
[M-H]- 812.44377 294.7
[M+NH4]+ 831.48487 298.3
[M+K]+ 852.41421 285.7
[M+H-H2O]+ 796.44831 282.1
[M+HCOO]- 858.44925 299.0
[M+CH3COO]- 872.46490 305.2
[M+Na-2H]- 834.42572 323.6
[M]+ 813.45050 304.1
[M]- 813.45160 304.1
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.