CID 5495935

(e)-(9s,19s,1r,2r,3r,5r,8r,10r,17r)-2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-13-({[5-(6-amino(2-pyridyl))(2-thienyl)]methoxy}azamethylene)-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
C44H65N5O11S
SMILES
CC[C@@H]1[C@@]([C@H]2[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(=N/OCC4=CC=C(S4)C5=NC(=CC=C5)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C44H65N5O11S/c1-12-34-44(9,54)40-25(4)36(46-28(7)50)23(2)19-43(8,56-21-29(20-55-40)48-57-22-30-16-17-33(61-30)31-14-13-15-35(45)47-31)39(26(5)37(51)27(6)41(53)59-34)60-42-38(52)32(49(10)11)18-24(3)58-42/h13-17,23-27,32,34,38-40,42,52,54H,12,18-22H2,1-11H3,(H2,45,47)/b46-36?,48-29+/t23-,24-,25+,26+,27-,32+,34-,38-,39-,40-,42+,43-,44-/m1/s1
InChIKey
WXADVCXUQROBBP-RVVXOCNRSA-N
Compound name
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-13-[[5-(6-aminopyridin-2-yl)thiophen-2-yl]methoxyimino]-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

871.4401 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.44738 303.8
[M+Na]+ 894.42932 309.6
[M-H]- 870.43282 301.5
[M+NH4]+ 889.47392 305.2
[M+K]+ 910.40326 292.4
[M+H-H2O]+ 854.43736 284.5
[M+HCOO]- 916.43830 305.4
[M+CH3COO]- 930.45395 307.6
[M+Na-2H]- 892.41477 326.7
[M]+ 871.43955 325.1
[M]- 871.44065 325.1
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.