CID 9575650

(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-(azapropoxymethylene)-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
C42H76N2O14
SMILES
CCCO/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/C42H76N2O14/c1-16-18-52-43-32-22(3)20-40(10,49)36(58-39-33(46)29(44(13)14)19-23(4)53-39)25(6)34(26(7)38(48)56-30(17-2)42(12,50)35(47)24(32)5)57-31-21-41(11,51-15)37(27(8)54-31)55-28(9)45/h22-27,29-31,33-37,39,46-47,49-50H,16-21H2,1-15H3/b43-32+/t22-,23-,24+,25+,26-,27+,29+,30-,31+,33-,34+,35-,36-,37+,39+,40?,41-,42-/m1/s1
InChIKey
JBKDQJJZZCEGDH-HWGDRDPASA-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-propoxyimino-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

832.52966 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.53694 283.3
[M+Na]+ 855.51888 286.8
[M-H]- 831.52238 280.9
[M+NH4]+ 850.56348 283.6
[M+K]+ 871.49282 267.8
[M+H-H2O]+ 815.52692 268.4
[M+HCOO]- 877.52786 284.6
[M+CH3COO]- 891.54351 312.8
[M+Na-2H]- 853.50433 314.3
[M]+ 832.52911 290.9
[M]- 832.53021 290.9
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.