CID 9575667

(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-[aza(2-(2-thienyl)ethoxy)methylene]-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
C45H76N2O14S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2=CC=CS2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C45H76N2O14S/c1-15-33-45(11,53)38(50)26(4)35(46-55-19-18-31-17-16-20-62-31)24(2)22-43(9,52)39(61-42-36(49)32(47(12)13)21-25(3)56-42)27(5)37(28(6)41(51)59-33)60-34-23-44(10,54-14)40(29(7)57-34)58-30(8)48/h16-17,20,24-29,32-34,36-40,42,49-50,52-53H,15,18-19,21-23H2,1-14H3/b46-35+/t24-,25-,26+,27+,28-,29+,32+,33-,34+,36-,37+,38-,39-,40+,42+,43?,44-,45-/m1/s1
InChIKey
YBZFKVPQGFSRGH-XINDVCLHSA-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-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-thiophen-2-ylethoxyimino)-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

900.5017 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.50898 285.6
[M+Na]+ 923.49092 292.2
[M-H]- 899.49442 286.3
[M+NH4]+ 918.53552 288.0
[M+K]+ 939.46486 275.9
[M+H-H2O]+ 883.49896 270.5
[M+HCOO]- 945.49990 288.7
[M+CH3COO]- 959.51555 291.5
[M+Na-2H]- 921.47637 314.5
[M]+ 900.50115 300.7
[M]- 900.50225 300.7
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.