CID 9575660

(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(3-phenylpropoxy)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
C48H80N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2=CC=CC=C2)/[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/C48H80N2O14/c1-15-36-48(11,56)41(53)29(4)38(49-58-23-19-22-34-20-17-16-18-21-34)27(2)25-46(9,55)42(64-45-39(52)35(50(12)13)24-28(3)59-45)30(5)40(31(6)44(54)62-36)63-37-26-47(10,57-14)43(32(7)60-37)61-33(8)51/h16-18,20-21,27-32,35-37,39-43,45,52-53,55-56H,15,19,22-26H2,1-14H3/b49-38+/t27-,28-,29+,30+,31-,32+,35+,36-,37+,39-,40+,41-,42-,43+,45+,46?,47-,48-/m1/s1
InChIKey
KCQSLYNWNDGZON-FXMMUECYSA-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-(3-phenylpropoxyimino)-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

908.561 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.56828 302.8
[M+Na]+ 931.55022 307.6
[M-H]- 907.55372 301.5
[M+NH4]+ 926.59482 303.7
[M+K]+ 947.52416 287.4
[M+H-H2O]+ 891.55826 285.9
[M+HCOO]- 953.55920 304.2
[M+CH3COO]- 967.57485 306.7
[M+Na-2H]- 929.53567 333.3
[M]+ 908.56045 315.0
[M]- 908.56155 315.0
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.