CID 9575652

(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-(azahexyloxymethylene)-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
C45H82N2O14
SMILES
CCCCCCO/N=C/1\[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)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
InChI
InChI=1S/C45H82N2O14/c1-16-18-19-20-21-55-46-35-25(3)23-43(10,52)39(61-42-36(49)32(47(13)14)22-26(4)56-42)28(6)37(29(7)41(51)59-33(17-2)45(12,53)38(50)27(35)5)60-34-24-44(11,54-15)40(30(8)57-34)58-31(9)48/h25-30,32-34,36-40,42,49-50,52-53H,16-24H2,1-15H3/b46-35+/t25-,26-,27+,28+,29-,30+,32+,33-,34+,36-,37+,38-,39-,40+,42+,43?,44-,45-/m1/s1
InChIKey
KOEKQUPAMSDALU-HGARQHPUSA-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-10-hexoxyimino-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

874.5766 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.58388 290.5
[M+Na]+ 897.56582 294.1
[M-H]- 873.56932 288.2
[M+NH4]+ 892.61042 290.8
[M+K]+ 913.53976 274.7
[M+H-H2O]+ 857.57386 275.4
[M+HCOO]- 919.57480 291.6
[M+CH3COO]- 933.59045 320.2
[M+Na-2H]- 895.55127 321.8
[M]+ 874.57605 298.3
[M]- 874.57715 298.3
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.