CID 9575637

[(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] tridecanoate

Structural Information

Molecular Formula
C51H88N2O12
SMILES
CCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](C(C[C@H](/C(=N\OCCCOC2=CC=CC=C2)/[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C
InChI
InChI=1S/C51H88N2O12/c1-12-14-15-16-17-18-19-20-21-25-29-42(54)64-45-37(6)47(65-49-44(55)40(53(10)11)32-35(4)62-49)50(8,58)33-34(3)43(52-61-31-26-30-60-39-27-23-22-24-28-39)36(5)46(56)51(9,59)41(13-2)63-48(57)38(45)7/h22-24,27-28,34-38,40-41,44-47,49,55-56,58-59H,12-21,25-26,29-33H2,1-11H3/b52-43+/t34-,35-,36+,37+,38-,40+,41-,44-,45+,46-,47-,49+,50?,51-/m1/s1
InChIKey
JCYRFDNBYTVIAT-BANJAADSSA-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] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.6337 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.64098 311.4
[M+Na]+ 943.62292 316.8
[M-H]- 919.62642 309.5
[M+NH4]+ 938.66752 312.1
[M+K]+ 959.59686 296.2
[M+H-H2O]+ 903.63096 291.4
[M+HCOO]- 965.63190 312.4
[M+CH3COO]- 979.64755 325.1
[M+Na-2H]- 941.60837 339.9
[M]+ 920.63315 323.6
[M]- 920.63425 323.6
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.