CID 86143697

Peg-3 isostearate

Structural Information

Molecular Formula
C24H48O5
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCCOCCOCCO
InChI
InChI=1S/C24H48O5/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24(26)29-22-21-28-20-19-27-18-17-25/h23,25H,3-22H2,1-2H3
InChIKey
PSQFOYNNWBCJMY-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1987
Patents

416.3502 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.35748 214.5
[M+Na]+ 439.33942 213.4
[M-H]- 415.34292 204.7
[M+NH4]+ 434.38402 217.0
[M+K]+ 455.31336 210.5
[M+H-H2O]+ 399.34746 206.2
[M+HCOO]- 461.34840 224.7
[M+CH3COO]- 475.36405 227.8
[M+Na-2H]- 437.32487 209.2
[M]+ 416.34965 217.1
[M]- 416.35075 217.1
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