CID 9575602

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-benzyloxyimino-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-oxacyclotetradecan-2-one

Structural Information

Molecular Formula
C44H74N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCC2=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/C44H74N2O13/c1-14-32-44(10,52)37(48)26(4)34(45-54-23-30-18-16-15-17-19-30)24(2)21-42(8,51)39(59-41-35(47)31(46(11)12)20-25(3)55-41)27(5)36(28(6)40(50)57-32)58-33-22-43(9,53-13)38(49)29(7)56-33/h15-19,24-29,31-33,35-39,41,47-49,51-52H,14,20-23H2,1-13H3/b45-34+/t24-,25-,26+,27+,28-,29+,31+,32-,33?,35-,36+,37-,38+,39-,41+,42?,43-,44-/m1/s1
InChIKey
XNQSMGCYXKVOGL-DQFJGVTJSA-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-phenylmethoxyimino-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

838.5191 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.52638 291.3
[M+Na]+ 861.50832 296.6
[M-H]- 837.51182 288.9
[M+NH4]+ 856.55292 292.1
[M+K]+ 877.48226 277.7
[M+H-H2O]+ 821.51636 274.9
[M+HCOO]- 883.51730 292.9
[M+CH3COO]- 897.53295 295.7
[M+Na-2H]- 859.49377 321.2
[M]+ 838.51855 302.1
[M]- 838.51965 302.1
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.