CID 172332

Dipropylene glycol bis(phenylstearate)

Structural Information

Molecular Formula
C54H90O5
SMILES
CC(COCC(C)OC(=O)CCCCCCCCCCCCCCCCCC1=CC=CC=C1)OC(=O)CCCCCCCCCCCCCCCCCC2=CC=CC=C2
InChI
InChI=1S/C54H90O5/c1-49(58-53(55)45-37-27-23-19-15-11-7-3-5-9-13-17-21-25-31-39-51-41-33-29-34-42-51)47-57-48-50(2)59-54(56)46-38-28-24-20-16-12-8-4-6-10-14-18-22-26-32-40-52-43-35-30-36-44-52/h29-30,33-36,41-44,49-50H,3-28,31-32,37-40,45-48H2,1-2H3
InChIKey
PPLXRTHJBXOAMX-UHFFFAOYSA-N
Compound name
1-[2-(18-phenyloctadecanoyloxy)propoxy]propan-2-yl 18-phenyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.67883 Da
Monoisotopic Mass

20.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.68611 275.4
[M+Na]+ 841.66805 283.8
[M-H]- 817.67155 259.4
[M+NH4]+ 836.71265 282.0
[M+K]+ 857.64199 285.0
[M+H-H2O]+ 801.67609 279.7
[M+HCOO]- 863.67703 281.9
[M+CH3COO]- 877.69268 304.0
[M+Na-2H]- 839.65350 259.0
[M]+ 818.67828 277.2
[M]- 818.67938 277.2
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.