CID 9575643

[(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] 2-cyclohexylacetate

Structural Information

Molecular Formula
C46H76N2O12
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)CC3CCCCC3)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/C46H76N2O12/c1-11-36-46(8,54)41(51)30(4)38(47-56-24-18-23-55-34-21-16-13-17-22-34)28(2)27-45(7,53)42(60-44-39(50)35(48(9)10)25-29(3)57-44)31(5)40(32(6)43(52)58-36)59-37(49)26-33-19-14-12-15-20-33/h13,16-17,21-22,28-33,35-36,39-42,44,50-51,53-54H,11-12,14-15,18-20,23-27H2,1-10H3/b47-38+/t28-,29-,30+,31+,32-,35+,36-,39-,40+,41-,42-,44+,45?,46-/m1/s1
InChIKey
FHYUFHPAIGRJJV-BOOPGIQHSA-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] 2-cyclohexylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.53986 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.54714 304.6
[M+Na]+ 871.52908 309.2
[M-H]- 847.53258 302.1
[M+NH4]+ 866.57368 305.0
[M+K]+ 887.50302 290.6
[M+H-H2O]+ 831.53712 283.5
[M+HCOO]- 893.53806 305.4
[M+CH3COO]- 907.55371 311.0
[M+Na-2H]- 869.51453 331.8
[M]+ 848.53931 316.3
[M]- 848.54041 316.3
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.