CID 9575597

(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-tetradecoxyimino-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C51H96N2O13
SMILES
CCCCCCCCCCCCCCO/N=C/1\[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C
InChI
InChI=1S/C51H96N2O13/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-61-52-41-32(3)30-49(9,58)46(66-48-42(54)38(53(12)13)29-33(4)62-48)35(6)43(65-40-31-50(10,60-14)45(56)37(8)63-40)36(7)47(57)64-39(16-2)51(11,59)44(55)34(41)5/h32-40,42-46,48,54-56,58-59H,15-31H2,1-14H3/b52-41+/t32-,33-,34+,35+,36-,37+,38+,39-,40?,42-,43+,44-,45+,46-,48+,49?,50-,51-/m1/s1
InChIKey
PWBIMKRFNTXJAL-MKAGASIISA-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-tetradecoxyimino-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.6912 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.69848 303.5
[M+Na]+ 967.68042 307.8
[M-H]- 943.68392 300.3
[M+NH4]+ 962.72502 303.6
[M+K]+ 983.65436 288.4
[M+H-H2O]+ 927.68846 288.2
[M+HCOO]- 989.68940 304.2
[M+CH3COO]- 1003.7051 331.1
[M+Na-2H]- 965.66587 335.2
[M]+ 944.69065 310.4
[M]- 944.69175 310.4
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.