CID 9575659

(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-phenylethoxy)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
C47H78N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCC2=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/C47H78N2O14/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/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
RIASJOMXUACJDB-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-phenylethoxyimino)-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

894.5453 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.55258 300.4
[M+Na]+ 917.53452 305.2
[M-H]- 893.53802 299.1
[M+NH4]+ 912.57912 301.3
[M+K]+ 933.50846 285.1
[M+H-H2O]+ 877.54256 283.6
[M+HCOO]- 939.54350 301.9
[M+CH3COO]- 953.55915 304.4
[M+Na-2H]- 915.51997 330.9
[M]+ 894.54475 312.5
[M]- 894.54585 312.5
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.