CID 9575693

[(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-[(4-pyridylmethylamino)carbamoyloxy]tetrahydropyran-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-dimethyl-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C55H93N5O15
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)NNCC5=CC=NC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C55H93N5O15/c1-15-42-55(11,66)47(62)34(4)44(59-68-27-19-22-39-20-17-16-18-21-39)32(2)29-53(9,65)48(35(5)45(36(6)50(63)72-42)73-43-30-54(10,67-14)49(37(7)70-43)71-38(8)61)75-51-46(41(60(12)13)28-33(3)69-51)74-52(64)58-57-31-40-23-25-56-26-24-40/h23-26,32-37,39,41-43,45-49,51,57,62,65-66H,15-22,27-31H2,1-14H3,(H,58,64)/b59-44+/t32-,33-,34+,35+,36-,37+,41+,42-,43+,45+,46-,47-,48-,49+,51+,53?,54-,55-/m1/s1
InChIKey
SFISYOCBYZLJFE-NFHWFLCESA-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-[(pyridin-4-ylmethylamino)carbamoyloxy]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

1063.6669 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.6742 337.3
[M+Na]+ 1086.6561 339.6
[M-H]- 1062.6596 334.8
[M+NH4]+ 1081.7007 337.0
[M+K]+ 1102.6301 320.9
[M+H-H2O]+ 1046.6642 317.5
[M+HCOO]- 1108.6651 336.7
[M+CH3COO]- 1122.6808 338.2
[M+Na-2H]- 1084.6416 368.6
[M]+ 1063.6664 350.6
[M]- 1063.6674 350.6
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.