CID 455429

Butyl(trimethyl)[?]

Structural Information

Molecular Formula
C19H32O4
SMILES
CCCC[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3C24[C@H](O1)OC(CC3)(OO4)C)C)C
InChI
InChI=1S/C19H32O4/c1-5-6-7-16-13(3)15-9-8-12(2)14-10-11-18(4)21-17(20-16)19(14,15)23-22-18/h12-17H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17-,18?,19?/m1/s1
InChIKey
NCRPMFJIMMDUKN-IJKXKWEBSA-N
Compound name
(4S,5R,8S,9R,10R,12R)-10-butyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.23007 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23735 172.4
[M+Na]+ 347.21929 179.1
[M-H]- 323.22279 177.5
[M+NH4]+ 342.26389 188.6
[M+K]+ 363.19323 176.1
[M+H-H2O]+ 307.22733 169.8
[M+HCOO]- 369.22827 175.1
[M+CH3COO]- 383.24392 180.3
[M+Na-2H]- 345.20474 180.0
[M]+ 324.22952 173.0
[M]- 324.23062 173.0
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.