CID 53422222

Ns00066368

Structural Information

Molecular Formula
C21H40O5
SMILES
CC(CC(=O)OCC(CO)OC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C21H40O5/c1-15(11-20(3,4)5)9-18(23)25-14-17(13-22)26-19(24)10-16(2)12-21(6,7)8/h15-17,22H,9-14H2,1-8H3
InChIKey
IBUFAZUSWCOWLK-UHFFFAOYSA-N
Compound name
[3-hydroxy-2-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.28757 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.294846 195.2
[M+Na]+ 395.276788 201.5
[M-H]- 371.280294 193.6
[M+NH4]+ 390.321393 202.3
[M+K]+ 411.250728 196.6
[M+H-H2O]+ 355.284830 190.2
[M+HCOO]- 417.285771 199.0
[M+CH3COO]- 431.301421 219.8
[M+Na-2H]- 393.262236 190.7
[M]+ 372.28702142 197.6
[M]- 372.28811858 197.6
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.