CID 9575671

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-3-[n-(ethylamino)carbamoyloxy]-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)}(1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-cyclohexylpropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy)-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C51H92N4O15
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)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)NNCC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C51H92N4O15/c1-16-38-51(12,61)43(57)31(5)40(54-63-25-21-24-36-22-19-18-20-23-36)29(3)27-49(10,60)44(70-47-42(69-48(59)53-52-17-2)37(55(13)14)26-30(4)64-47)32(6)41(33(7)46(58)67-38)68-39-28-50(11,62-15)45(34(8)65-39)66-35(9)56/h29-34,36-39,41-45,47,52,57,60-61H,16-28H2,1-15H3,(H,53,59)/b54-40+/t29-,30-,31+,32+,33-,34+,37+,38-,39+,41+,42-,43-,44-,45+,47+,49?,50-,51-/m1/s1
InChIKey
DUBCTHSUIDZKRS-ZAXSGDPOSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(ethylaminocarbamoyloxy)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.65594 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.6632 325.6
[M+Na]+ 1023.6452 327.0
[M-H]- 999.64866 323.5
[M+NH4]+ 1018.6898 325.2
[M+K]+ 1039.6191 310.2
[M+H-H2O]+ 983.65320 307.8
[M+HCOO]- 1045.6541 325.2
[M+CH3COO]- 1059.6698 327.1
[M+Na-2H]- 1021.6306 359.7
[M]+ 1000.6554 335.8
[M]- 1000.6565 335.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.