CID 9575656

(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-cyclohexylethoxy)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
C47H84N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2CCCCC2)/[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/C47H84N2O14/c1-15-35-47(11,55)40(52)28(4)37(48-57-22-21-33-19-17-16-18-20-33)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/h26-31,33-36,38-42,44,51-52,54-55H,15-25H2,1-14H3/b48-37+/t26-,27-,28+,29+,30-,31+,34+,35-,36+,38-,39+,40-,41-,42+,44+,45?,46-,47-/m1/s1
InChIKey
HDMVTLPOOLANDT-PKIABKIRSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(2-cyclohexylethoxyimino)-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-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

900.5923 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.59958 303.6
[M+Na]+ 923.58152 306.6
[M-H]- 899.58502 300.8
[M+NH4]+ 918.62612 303.5
[M+K]+ 939.55546 288.0
[M+H-H2O]+ 883.58956 286.9
[M+HCOO]- 945.59050 304.0
[M+CH3COO]- 959.60615 306.5
[M+Na-2H]- 921.56697 334.1
[M]+ 900.59175 311.3
[M]- 900.59285 311.3
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.