CID 9575686

[(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-[(3-phenylpropylamino)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
C58H98N4O15
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)NNCCCC5=CC=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C58H98N4O15/c1-15-45-58(11,68)50(64)37(4)47(61-70-31-23-29-43-26-20-17-21-27-43)35(2)33-56(9,67)51(38(5)48(39(6)53(65)74-45)75-46-34-57(10,69-14)52(40(7)72-46)73-41(8)63)77-54-49(44(62(12)13)32-36(3)71-54)76-55(66)60-59-30-22-28-42-24-18-16-19-25-42/h16,18-19,24-25,35-40,43-46,48-52,54,59,64,67-68H,15,17,20-23,26-34H2,1-14H3,(H,60,66)/b61-47+/t35-,36-,37+,38+,39-,40+,44+,45-,46+,48+,49-,50-,51-,52+,54+,56?,57-,58-/m1/s1
InChIKey
CTNJBEGQUFDWKD-YQSBTECFSA-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-[(3-phenylpropylamino)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

1090.7029 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.7102 345.9
[M+Na]+ 1113.6921 348.7
[M-H]- 1089.6956 345.0
[M+NH4]+ 1108.7367 346.2
[M+K]+ 1129.6661 330.7
[M+H-H2O]+ 1073.7002 326.3
[M+HCOO]- 1135.7011 345.7
[M+CH3COO]- 1149.7168 347.1
[M+Na-2H]- 1111.6776 379.7
[M]+ 1090.7024 360.4
[M]- 1090.7034 360.4
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.