CID 9575609

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(4-phenoxybutoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C47H80N2O14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)O)(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/C47H80N2O14/c1-14-35-47(10,55)40(51)29(4)37(48-58-23-19-18-22-57-33-20-16-15-17-21-33)27(2)25-45(8,54)42(63-44-38(50)34(49(11)12)24-28(3)59-44)30(5)39(31(6)43(53)61-35)62-36-26-46(9,56-13)41(52)32(7)60-36/h15-17,20-21,27-32,34-36,38-42,44,50-52,54-55H,14,18-19,22-26H2,1-13H3/b48-37+/t27-,28-,29+,30+,31-,32+,34+,35-,36?,38-,39+,40-,41+,42-,44+,45?,46-,47-/m1/s1
InChIKey
UROZCMIEYYBFTE-GSTRQKGXSA-N
Compound name
(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-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-(4-phenoxybutoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.561 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.56828 300.2
[M+Na]+ 919.55022 305.2
[M-H]- 895.55372 297.8
[M+NH4]+ 914.59482 300.8
[M+K]+ 935.52416 286.0
[M+H-H2O]+ 879.55826 283.7
[M+HCOO]- 941.55920 301.5
[M+CH3COO]- 955.57485 304.0
[M+Na-2H]- 917.53567 330.2
[M]+ 896.56045 310.2
[M]- 896.56155 310.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.