CID 6474945

(4r,5s,6s,7r,9r,11e,13e,15s,16r)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[2-(3,5-dimethyl-1-piperidyl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-15-(2-pyridylsulfanylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C42H67N3O8S
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)CSC4=CC=CC=N4
InChI
InChI=1S/C42H67N3O8S/c1-9-35-32(25-54-36-16-12-13-18-43-36)14-10-11-15-33(46)28(4)21-31(17-19-45-23-26(2)20-27(3)24-45)41(29(5)34(47)22-37(48)52-35)53-42-40(50)38(44(7)8)39(49)30(6)51-42/h10-16,18,26-32,34-35,38-42,47,49-50H,9,17,19-25H2,1-8H3/b14-10+,15-11+/t26?,27?,28-,29+,30?,31+,32-,34-,35-,38?,39?,40?,41-,42?/m1/s1
InChIKey
SYRXZVSDMZDMLI-BOKQWPNLSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-15-(pyridin-2-ylsulfanylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.4649 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.47218 286.2
[M+Na]+ 796.45412 282.9
[M-H]- 772.45762 290.9
[M+NH4]+ 791.49872 272.3
[M+K]+ 812.42806 281.9
[M+H-H2O]+ 756.46216 278.7
[M+HCOO]- 818.46310 278.9
[M+CH3COO]- 832.47875 292.2
[M+Na-2H]- 794.43957 269.4
[M]+ 773.46435 282.1
[M]- 773.46545 282.1
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.