CID 44151705

77656-58-7

Structural Information

Molecular Formula
C19H36O5
SMILES
CCCC(CCC)C(=O)OCC(COC(=O)C(CCC)CCC)O
InChI
InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-13-17(20)14-24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3
InChIKey
YNBUCIVBTUJAIT-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(2-propylpentanoyloxy)propyl] 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

344.2563 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.263576 191.8
[M+Na]+ 367.245518 192.7
[M-H]- 343.249024 188.6
[M+NH4]+ 362.290123 199.9
[M+K]+ 383.219458 192.0
[M+H-H2O]+ 327.253560 185.1
[M+HCOO]- 389.254501 198.2
[M+CH3COO]- 403.270151 214.4
[M+Na-2H]- 365.230966 185.5
[M]+ 344.25575142 198.6
[M]- 344.25684858 198.6
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

patents stripe