CID 9575649

(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-(azaethoxymethylene)-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
C41H74N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCC)/[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/C41H74N2O14/c1-16-29-41(12,49)34(46)23(5)31(42-51-17-2)21(3)19-39(10,48)35(57-38-32(45)28(43(13)14)18-22(4)52-38)24(6)33(25(7)37(47)55-29)56-30-20-40(11,50-15)36(26(8)53-30)54-27(9)44/h21-26,28-30,32-36,38,45-46,48-49H,16-20H2,1-15H3/b42-31+/t21-,22-,23+,24+,25-,26+,28+,29-,30+,32-,33+,34-,35-,36+,38+,39?,40-,41-/m1/s1
InChIKey
HPTHOVLWHKAAND-ASTJBMKHSA-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-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-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

818.514 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.52128 280.9
[M+Na]+ 841.50322 284.3
[M-H]- 817.50672 278.5
[M+NH4]+ 836.54782 281.1
[M+K]+ 857.47716 265.5
[M+H-H2O]+ 801.51126 266.0
[M+HCOO]- 863.51220 282.2
[M+CH3COO]- 877.52785 310.3
[M+Na-2H]- 839.48867 311.7
[M]+ 818.51345 288.5
[M]- 818.51455 288.5
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.