CID 9575668

(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-phenylthioethoxy)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
C47H78N2O14S
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCSC2=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/C47H78N2O14S/c1-15-35-47(11,55)40(52)28(4)37(48-57-21-22-64-33-19-17-16-18-20-33)26(2)24-45(9,54)41(63-44-38(51)34(49(12)13)23-27(3)58-44)29(5)39(30(6)43(53)61-35)62-36-25-46(10,56-14)42(31(7)59-36)60-32(8)50/h16-20,26-31,34-36,38-42,44,51-52,54-55H,15,21-25H2,1-14H3/b48-37+/t26-,27-,28+,29+,30-,31+,34+,35-,36+,38-,39+,40-,41-,42+,44+,45?,46-,47-/m1/s1
InChIKey
KFQORJGDRNURPP-PKIABKIRSA-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-phenylsulfanylethoxyimino)-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

926.5174 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.52468 294.6
[M+Na]+ 949.50662 301.3
[M-H]- 925.51012 294.2
[M+NH4]+ 944.55122 296.6
[M+K]+ 965.48056 280.5
[M+H-H2O]+ 909.51466 279.2
[M+HCOO]- 971.51560 297.3
[M+CH3COO]- 985.53125 299.9
[M+Na-2H]- 947.49207 326.3
[M]+ 926.51685 311.5
[M]- 926.51795 311.5
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.