CID 6381170

1-[5-[5-[(e)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyl-tetrahydrofuran-3-yl)tridec-5-en-3-ynyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl acetate

Structural Information

Molecular Formula
C45H68O7S
SMILES
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CC#C/C=C/CCCCCCCC3(CC(OC3=O)C)SC4=CC=CC=C4)O)OC(=O)C
InChI
InChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+
InChIKey
NUXTYTNPFRWHKL-ACCUITESSA-N
Compound name
1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.46857 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.47585 283.5
[M+Na]+ 775.45779 282.6
[M-H]- 751.46129 289.4
[M+NH4]+ 770.50239 282.6
[M+K]+ 791.43173 275.4
[M+H-H2O]+ 735.46583 272.4
[M+HCOO]- 797.46677 281.2
[M+CH3COO]- 811.48242 278.0
[M+Na-2H]- 773.44324 266.9
[M]+ 752.46802 285.3
[M]- 752.46912 285.3
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.