CID 6474944

(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-(phenylsulfanylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C43H68N2O8S
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=C4
InChI
InChI=1S/C43H68N2O8S/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/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
CWSFBYSMQASKTC-WQGZNUJFSA-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-(phenylsulfanylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.46967 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.47695 286.1
[M+Na]+ 795.45889 282.4
[M-H]- 771.46239 291.7
[M+NH4]+ 790.50349 273.6
[M+K]+ 811.43283 281.7
[M+H-H2O]+ 755.46693 279.2
[M+HCOO]- 817.46787 279.7
[M+CH3COO]- 831.48352 292.4
[M+Na-2H]- 793.44434 269.1
[M]+ 772.46912 281.9
[M]- 772.47022 281.9
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.