CID 9575648

(2s,3s,4r,6r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-3-hydroxy-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-(azamethoxymethylene)-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy}-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C40H72N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C40H72N2O14/c1-16-28-40(11,48)33(45)22(4)30(41-50-15)20(2)18-38(9,47)34(56-37-31(44)27(42(12)13)17-21(3)51-37)23(5)32(24(6)36(46)54-28)55-29-19-39(10,49-14)35(25(7)52-29)53-26(8)43/h20-25,27-29,31-35,37,44-45,47-48H,16-19H2,1-15H3/b41-30+/t20-,21-,22+,23+,24-,25+,27+,28-,29+,31-,32+,33-,34-,35+,37+,38?,39-,40-/m1/s1
InChIKey
FBVKKEZPDNWZBJ-FEGPLDHISA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.49835 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.50563 278.4
[M+Na]+ 827.48757 281.9
[M-H]- 803.49107 276.0
[M+NH4]+ 822.53217 278.7
[M+K]+ 843.46151 263.2
[M+H-H2O]+ 787.49561 263.6
[M+HCOO]- 849.49655 279.8
[M+CH3COO]- 863.51220 307.8
[M+Na-2H]- 825.47302 309.2
[M]+ 804.49780 286.0
[M]- 804.49890 286.0
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.