CID 9575687

[(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-phenylbutylamino)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
C59H100N4O15
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)NNCCCCC5=CC=CC=C5)(C)O)C)C)O)(C)O
InChI
InChI=1S/C59H100N4O15/c1-15-46-59(11,69)51(65)38(4)48(62-71-32-24-30-44-27-20-17-21-28-44)36(2)34-57(9,68)52(39(5)49(40(6)54(66)75-46)76-47-35-58(10,70-14)53(41(7)73-47)74-42(8)64)78-55-50(45(63(12)13)33-37(3)72-55)77-56(67)61-60-31-23-22-29-43-25-18-16-19-26-43/h16,18-19,25-26,36-41,44-47,49-53,55,60,65,68-69H,15,17,20-24,27-35H2,1-14H3,(H,61,67)/b62-48+/t36-,37-,38+,39+,40-,41+,45+,46-,47+,49+,50-,51-,52-,53+,55+,57?,58-,59-/m1/s1
InChIKey
PKOYYGQNPKXEQA-PAGRNRSLSA-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-[(4-phenylbutylamino)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

1104.7185 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.7258 348.2
[M+Na]+ 1127.7077 351.0
[M-H]- 1103.7112 347.2
[M+NH4]+ 1122.7523 348.5
[M+K]+ 1143.6817 332.8
[M+H-H2O]+ 1087.7158 328.5
[M+HCOO]- 1149.7167 347.9
[M+CH3COO]- 1163.7324 349.3
[M+Na-2H]- 1125.6932 382.1
[M]+ 1104.7180 362.7
[M]- 1104.7190 362.7
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.