CID 9579278

(9s,19s,1r,2r,3r,5r,8r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-13-[3-(6-amino(3-pyridyl))prop-2-ynylidene]-8-ethyl-9-hydroxy-1,3,5,9,17,19-hexamethyl-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadecane-4,6-dione

Structural Information

Molecular Formula
C42H62N4O10
SMILES
CC[C@@H]1[C@@](C2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=C/C#CC4=CN=C(C=C4)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C42H62N4O10/c1-12-32-42(9,51)38-25(4)34(45-28(7)47)23(2)19-41(8,53-22-30(21-52-38)15-13-14-29-16-17-33(43)44-20-29)37(26(5)35(48)27(6)39(50)55-32)56-40-36(49)31(46(10)11)18-24(3)54-40/h15-17,20,23-27,31-32,36-38,40,49,51H,12,18-19,21-22H2,1-11H3,(H2,43,44)/b30-15+,45-34?/t23-,24-,25+,26+,27-,31+,32-,36-,37-,38?,40+,41-,42-/m1/s1
InChIKey
DSTSQAMDUNVVSR-XPYLLSNJSA-N
Compound name
N-[(2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[3-(6-aminopyridin-3-yl)prop-2-ynylidene]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.4466 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.45388 308.8
[M+Na]+ 805.43582 310.4
[M-H]- 781.43932 298.2
[M+NH4]+ 800.48042 306.1
[M+K]+ 821.40976 291.2
[M+H-H2O]+ 765.44386 288.9
[M+HCOO]- 827.44480 306.5
[M+CH3COO]- 841.46045 308.6
[M+Na-2H]- 803.42127 326.7
[M]+ 782.44605 318.4
[M]- 782.44715 318.4
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.