CID 9575641

[(3r,4s,5s,6r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] 4-phenylbutanoate

Structural Information

Molecular Formula
C48H74N2O12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCCCOC2=CC=CC=C2)/[C@@H](CC([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCCC3=CC=CC=C3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C48H74N2O12/c1-11-38-48(8,56)43(53)32(4)40(49-58-27-19-26-57-36-23-16-13-17-24-36)30(2)29-47(7,55)44(62-46-41(52)37(50(9)10)28-31(3)59-46)33(5)42(34(6)45(54)60-38)61-39(51)25-18-22-35-20-14-12-15-21-35/h12-17,20-21,23-24,30-34,37-38,41-44,46,52-53,55-56H,11,18-19,22,25-29H2,1-10H3/b49-40+/t30-,31-,32+,33+,34-,37+,38-,41-,42+,43-,44-,46+,47?,48-/m1/s1
InChIKey
ZZQBPWVFOLPZDV-FOJCCFMTSA-N
Compound name
[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] 4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.5242 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.53148 306.4
[M+Na]+ 893.51342 312.8
[M-H]- 869.51692 305.4
[M+NH4]+ 888.55802 307.8
[M+K]+ 909.48736 292.4
[M+H-H2O]+ 853.52146 285.1
[M+HCOO]- 915.52240 308.2
[M+CH3COO]- 929.53805 314.5
[M+Na-2H]- 891.49887 333.6
[M]+ 870.52365 322.7
[M]- 870.52475 322.7
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.