CID 9575605

(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-phenylbutoxyimino)-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C47H80N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCCC2=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/C47H80N2O13/c1-14-35-47(10,55)40(51)29(4)37(48-57-23-19-18-22-33-20-16-15-17-21-33)27(2)25-45(8,54)42(62-44-38(50)34(49(11)12)24-28(3)58-44)30(5)39(31(6)43(53)60-35)61-36-26-46(9,56-13)41(52)32(7)59-36/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
DHZWCIZAIQVFTG-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-phenylbutoxyimino)-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.56604 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.57332 298.6
[M+Na]+ 903.55526 303.9
[M-H]- 879.55876 296.2
[M+NH4]+ 898.59986 299.4
[M+K]+ 919.52920 284.6
[M+H-H2O]+ 863.56330 281.9
[M+HCOO]- 925.56424 300.0
[M+CH3COO]- 939.57989 302.6
[M+Na-2H]- 901.54071 328.8
[M]+ 880.56549 309.5
[M]- 880.56659 309.5
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.