CID 9575593

(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-10-hexoxyimino-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
C43H80N2O13
SMILES
CCCCCCO/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/C43H80N2O13/c1-15-17-18-19-20-53-44-33-24(3)22-41(9,50)38(58-40-34(46)30(45(12)13)21-25(4)54-40)27(6)35(57-32-23-42(10,52-14)37(48)29(8)55-32)28(7)39(49)56-31(16-2)43(11,51)36(47)26(33)5/h24-32,34-38,40,46-48,50-51H,15-23H2,1-14H3/b44-33+/t24-,25-,26+,27+,28-,29+,30+,31-,32?,34-,35+,36-,37+,38-,40+,41?,42-,43-/m1/s1
InChIKey
VLMLQJAPACSGBV-LIKJTXAVSA-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-10-hexoxyimino-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-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

832.56604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.57332 284.2
[M+Na]+ 855.55526 288.2
[M-H]- 831.55876 280.7
[M+NH4]+ 850.59986 284.3
[M+K]+ 871.52920 269.9
[M+H-H2O]+ 815.56330 269.3
[M+HCOO]- 877.56424 285.3
[M+CH3COO]- 891.57989 311.6
[M+Na-2H]- 853.54071 315.0
[M]+ 832.56549 290.6
[M]- 832.56659 290.6
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.