CID 6474942

[(2r,3r,4e,6e,9r,11r,12s,13s,14r)-12-[4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-11-[2-(3,5-dimethyl-1-piperidyl)ethyl]-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl benzenesulfonate

Structural Information

Molecular Formula
C43H68N2O11S
SMILES
CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)COS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C43H68N2O11S/c1-9-37-33(26-53-57(51,52)34-16-11-10-12-17-34)15-13-14-18-35(46)29(4)22-32(19-20-45-24-27(2)21-28(3)25-45)42(30(5)36(47)23-38(48)55-37)56-43-41(50)39(44(7)8)40(49)31(6)54-43/h10-18,27-33,36-37,39-43,47,49-50H,9,19-26H2,1-8H3/b15-13+,18-14+/t27?,28?,29-,30+,31?,32+,33-,36-,37-,39?,40?,41?,42-,43?/m1/s1
InChIKey
UFNSECRDWDOTIS-WQGZNUJFSA-N
Compound name
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-11-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-ethyl-14-hydroxy-9,13-dimethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.4544 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.46168 299.2
[M+Na]+ 843.44362 306.3
[M-H]- 819.44712 295.8
[M+NH4]+ 838.48822 300.1
[M+K]+ 859.41756 286.0
[M+H-H2O]+ 803.45166 277.4
[M+HCOO]- 865.45260 300.7
[M+CH3COO]- 879.46825 299.5
[M+Na-2H]- 841.42907 319.6
[M]+ 820.45385 314.4
[M]- 820.45495 314.4
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.