CID 9575678

[(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-[(tetradecylamino)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
C63H116N4O15
SMILES
CCCCCCCCCCCCCCNNC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](/C(=N/OCCCC3CCCCC3)/[C@@H](CC2(C)O)C)C)O)(C)O)CC)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)C)(C)OC)C)C)N(C)C
InChI
InChI=1S/C63H116N4O15/c1-16-18-19-20-21-22-23-24-25-26-27-31-36-64-65-60(71)81-54-49(67(13)14)38-42(4)76-59(54)82-56-44(6)53(80-51-40-62(11,74-15)57(46(8)77-51)78-47(9)68)45(7)58(70)79-50(17-2)63(12,73)55(69)43(5)52(41(3)39-61(56,10)72)66-75-37-32-35-48-33-29-28-30-34-48/h41-46,48-51,53-57,59,64,69,72-73H,16-40H2,1-15H3,(H,65,71)/b66-52+/t41-,42-,43+,44+,45-,46+,49+,50-,51+,53+,54-,55-,56-,57+,59+,61?,62-,63-/m1/s1
InChIKey
RLHZXKHLGRUUGB-GDMPUCOYSA-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-[(tetradecylamino)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

1168.8438 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.8511 353.2
[M+Na]+ 1191.8330 354.9
[M-H]- 1167.8365 351.4
[M+NH4]+ 1186.8776 352.8
[M+K]+ 1207.8070 336.5
[M+H-H2O]+ 1151.8411 334.8
[M+HCOO]- 1213.8420 352.2
[M+CH3COO]- 1227.8577 353.4
[M+Na-2H]- 1189.8185 388.6
[M]+ 1168.8433 363.6
[M]- 1168.8443 363.6
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.