CID 9575642

[(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] 6-phenylhexanoate

Structural Information

Molecular Formula
C50H78N2O12
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)CCCCCC3=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/C50H78N2O12/c1-11-40-50(8,58)45(55)34(4)42(51-60-29-21-28-59-38-25-18-14-19-26-38)32(2)31-49(7,57)46(64-48-43(54)39(52(9)10)30-33(3)61-48)35(5)44(36(6)47(56)62-40)63-41(53)27-20-13-17-24-37-22-15-12-16-23-37/h12,14-16,18-19,22-23,25-26,32-36,39-40,43-46,48,54-55,57-58H,11,13,17,20-21,24,27-31H2,1-10H3/b51-42+/t32-,33-,34+,35+,36-,39+,40-,43-,44+,45-,46-,48+,49?,50-/m1/s1
InChIKey
QGZZGSDADJKMLQ-JNVOJNJKSA-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] 6-phenylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.5555 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.56278 311.3
[M+Na]+ 921.54472 317.8
[M-H]- 897.54822 310.4
[M+NH4]+ 916.58932 312.7
[M+K]+ 937.51866 297.1
[M+H-H2O]+ 881.55276 289.9
[M+HCOO]- 943.55370 313.0
[M+CH3COO]- 957.56935 319.5
[M+Na-2H]- 919.53017 338.8
[M]+ 898.55495 327.7
[M]- 898.55605 327.7
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.