CID 121494094

Peg-3 diisostearate

Structural Information

Molecular Formula
C42H82O6
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C42H82O6/c1-39(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(43)47-37-35-45-33-34-46-36-38-48-42(44)32-28-24-20-16-12-8-6-10-14-18-22-26-30-40(3)4/h39-40H,5-38H2,1-4H3
InChIKey
ALVGIJJKUWXGCF-UHFFFAOYSA-N
Compound name
2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1035
Patents

682.61115 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.61843 280.4
[M+Na]+ 705.60037 284.9
[M-H]- 681.60387 266.5
[M+NH4]+ 700.64497 286.9
[M+K]+ 721.57431 289.3
[M+H-H2O]+ 665.60841 281.8
[M+HCOO]- 727.60935 279.2
[M+CH3COO]- 741.62500 281.9
[M+Na-2H]- 703.58582 262.4
[M]+ 682.61060 281.6
[M]- 682.61170 281.6
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