CID 9575601

(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-10-(3-cyclohexylpropoxyimino)-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
C46H84N2O13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCC2CCCCC2)/[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/C46H84N2O13/c1-14-34-46(10,54)39(50)28(4)36(47-56-22-18-21-32-19-16-15-17-20-32)26(2)24-44(8,53)41(61-43-37(49)33(48(11)12)23-27(3)57-43)29(5)38(30(6)42(52)59-34)60-35-25-45(9,55-13)40(51)31(7)58-35/h26-35,37-41,43,49-51,53-54H,14-25H2,1-13H3/b47-36+/t26-,27-,28+,29+,30-,31+,33+,34-,35?,37-,38+,39-,40+,41-,43+,44?,45-,46-/m1/s1
InChIKey
YEJVSFUCMMPUMR-VHRILXMQSA-N
Compound name
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-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-oxacyclotetradecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

872.59735 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.60463 299.0
[M+Na]+ 895.58657 302.5
[M-H]- 871.59007 295.0
[M+NH4]+ 890.63117 298.8
[M+K]+ 911.56051 284.9
[M+H-H2O]+ 855.59461 282.5
[M+HCOO]- 917.59555 299.4
[M+CH3COO]- 931.61120 302.0
[M+Na-2H]- 893.57202 329.2
[M]+ 872.59680 305.4
[M]- 872.59790 305.4
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.