CID 10482134

Glycerol phenylbutyrate

Structural Information

Molecular Formula
C33H38O6
SMILES
C1=CC=C(C=C1)CCCC(=O)OCC(COC(=O)CCCC2=CC=CC=C2)OC(=O)CCCC3=CC=CC=C3
InChI
InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
InChIKey
ZSDBFLMJVAGKOU-UHFFFAOYSA-N
Compound name
2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

31
References

817
Patents

530.26685 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.27413 236.4
[M+Na]+ 553.25607 234.4
[M-H]- 529.25957 242.6
[M+NH4]+ 548.30067 239.5
[M+K]+ 569.23001 230.4
[M+H-H2O]+ 513.26411 223.6
[M+HCOO]- 575.26505 252.7
[M+CH3COO]- 589.28070 244.6
[M+Na-2H]- 551.24152 232.0
[M]+ 530.26630 242.2
[M]- 530.26740 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe