CID 9575653

(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-(azaoctyloxymethylene)-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
C47H86N2O14
SMILES
CCCCCCCCO/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/C47H86N2O14/c1-16-18-19-20-21-22-23-57-48-37-27(3)25-45(10,54)41(63-44-38(51)34(49(13)14)24-28(4)58-44)30(6)39(31(7)43(53)61-35(17-2)47(12,55)40(52)29(37)5)62-36-26-46(11,56-15)42(32(8)59-36)60-33(9)50/h27-32,34-36,38-42,44,51-52,54-55H,16-26H2,1-15H3/b48-37+/t27-,28-,29+,30+,31-,32+,34+,35-,36+,38-,39+,40-,41-,42+,44+,45?,46-,47-/m1/s1
InChIKey
UGFNQMRSBRPAIH-LUBHYSQFSA-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-10-octoxyimino-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

902.6079 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.61518 295.3
[M+Na]+ 925.59712 298.9
[M-H]- 901.60062 293.1
[M+NH4]+ 920.64172 295.6
[M+K]+ 941.57106 279.3
[M+H-H2O]+ 885.60516 280.1
[M+HCOO]- 947.60610 296.3
[M+CH3COO]- 961.62175 325.0
[M+Na-2H]- 923.58257 326.9
[M]+ 902.60735 303.2
[M]- 902.60845 303.2
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.