CID 9575673

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-[n-(methylamino)carbamoyloxy](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
C50H90N4O15
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)NNC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C50H90N4O15/c1-16-37-50(11,60)42(56)30(4)39(53-62-24-20-23-35-21-18-17-19-22-35)28(2)26-48(9,59)43(69-46-41(68-47(58)52-51-12)36(54(13)14)25-29(3)63-46)31(5)40(32(6)45(57)66-37)67-38-27-49(10,61-15)44(33(7)64-38)65-34(8)55/h28-33,35-38,40-44,46,51,56,59-60H,16-27H2,1-15H3,(H,52,58)/b53-39+/t28-,29-,30+,31+,32-,33+,36+,37-,38+,40+,41-,42-,43-,44+,46+,48?,49-,50-/m1/s1
InChIKey
NHQQHDZORLXHEV-PYQWLZMZSA-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)-6-methyl-3-(methylaminocarbamoyloxy)oxan-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

986.64026 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.64754 323.2
[M+Na]+ 1009.6295 324.6
[M-H]- 985.63298 321.1
[M+NH4]+ 1004.6741 322.9
[M+K]+ 1025.6034 308.0
[M+H-H2O]+ 969.63752 305.5
[M+HCOO]- 1031.6385 322.9
[M+CH3COO]- 1045.6541 324.9
[M+Na-2H]- 1007.6149 357.2
[M]+ 986.63971 333.4
[M]- 986.64081 333.4
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.