CID 9579215

5-[({2-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](5s,9s,19s,1r,2r,3r,8r,17r)-8-ethyl-5-fluoro-9-hydroxy-1,3,5,9,17,19-hexamethyl-4,6-dioxo-18-(2-oxo-1-azapropylidene)-7,11,15-trioxabicyclo[8.5.4]nonadec-13-ylidene}azamethoxy)methyl]thiophene-2-carboxamide

Structural Information

Molecular Formula
C40H61FN4O12S
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@](C(=O)O1)(C)F)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)C(=O)N)/CO2)C)C)C)(C)O
InChI
InChI=1S/C40H61FN4O12S/c1-12-29-40(9,51)34-22(4)30(43-24(6)46)20(2)16-38(7,53-18-25(17-52-34)44-54-19-26-13-14-28(58-26)35(42)49)33(23(5)32(48)39(8,41)37(50)56-29)57-36-31(47)27(45(10)11)15-21(3)55-36/h13-14,20-23,27,29,31,33-34,36,47,51H,12,15-19H2,1-11H3,(H2,42,49)/b43-30?,44-25+/t20-,21-,22+,23+,27+,29-,31-,33-,34-,36+,38-,39+,40-/m1/s1
InChIKey
CHCQGYCHZMGIQZ-PZFQKJDCSA-N
Compound name
5-[[(E)-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.39905 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.40633 287.2
[M+Na]+ 863.38827 291.7
[M-H]- 839.39177 286.5
[M+NH4]+ 858.43287 288.6
[M+K]+ 879.36221 275.1
[M+H-H2O]+ 823.39631 269.6
[M+HCOO]- 885.39725 289.2
[M+CH3COO]- 899.41290 291.9
[M+Na-2H]- 861.37372 313.7
[M]+ 840.39850 306.0
[M]- 840.39960 306.0
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.