CID 6474947

(4r,5s,6s,7r,9r,11e,13e,15s,16r)-15-(cyclohexylsulfanylmethyl)-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-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C43H74N2O8S
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)CSC4CCCCC4
InChI
InChI=1S/C43H74N2O8S/c1-9-37-33(26-54-34-16-11-10-12-17-34)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)52-37)53-43-41(50)39(44(7)8)40(49)31(6)51-43/h13-15,18,27-34,36-37,39-43,47,49-50H,9-12,16-17,19-26H2,1-8H3/b15-13+,18-14+/t27?,28?,29-,30+,31?,32+,33-,36-,37-,39?,40?,41?,42-,43?/m1/s1
InChIKey
KSDSCHFALGAWNM-WQGZNUJFSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15S,16R)-15-(cyclohexylsulfanylmethyl)-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-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.5166 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.52388 287.2
[M+Na]+ 801.50582 280.8
[M-H]- 777.50932 291.3
[M+NH4]+ 796.55042 274.3
[M+K]+ 817.47976 280.5
[M+H-H2O]+ 761.51386 281.1
[M+HCOO]- 823.51480 276.6
[M+CH3COO]- 837.53045 293.8
[M+Na-2H]- 799.49127 268.1
[M]+ 778.51605 279.2
[M]- 778.51715 279.2
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.