CID 9575681

(2s,3s,4r,6r)-6-{13-[(2s,4s,3r,6r)-4-(dimethylamino)-6-methyl-3-(n-pyrrolidinylcarbamoyloxy)(2h-3,4,5,6-tetrahydropyran-2-yloxy)](1s,5s,6s,8s,2r,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
C53H94N4O15
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)NN5CCCC5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C53H94N4O15/c1-15-40-53(11,63)45(59)33(4)42(55-65-27-21-24-38-22-17-16-18-23-38)31(2)29-51(9,62)46(72-49-44(39(56(12)13)28-32(3)66-49)71-50(61)54-57-25-19-20-26-57)34(5)43(35(6)48(60)69-40)70-41-30-52(10,64-14)47(36(7)67-41)68-37(8)58/h31-36,38-41,43-47,49,59,62-63H,15-30H2,1-14H3,(H,54,61)/b55-42+/t31-,32-,33+,34+,35-,36+,39+,40-,41+,43+,44-,45-,46-,47+,49+,51?,52-,53-/m1/s1
InChIKey
KUQVJUHAEFDGLZ-GEFXYHTOSA-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-(pyrrolidin-1-ylcarbamoyloxy)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

1026.6715 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.6788 325.9
[M+Na]+ 1049.6607 327.6
[M-H]- 1025.6642 323.7
[M+NH4]+ 1044.7053 325.5
[M+K]+ 1065.6347 312.7
[M+H-H2O]+ 1009.6688 306.8
[M+HCOO]- 1071.6697 325.4
[M+CH3COO]- 1085.6854 327.2
[M+Na-2H]- 1047.6462 353.0
[M]+ 1026.6710 334.1
[M]- 1026.6720 334.1
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.