CID 94010

Bis(1-methylpentadecyl) adipate

Structural Information

Molecular Formula
C38H74O4
SMILES
CCCCCCCCCCCCCCC(C)OC(=O)CCCCC(=O)OC(C)CCCCCCCCCCCCCC
InChI
InChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35(3)41-37(39)33-29-30-34-38(40)42-36(4)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3
InChIKey
FRBBYVCAMAHYTI-UHFFFAOYSA-N
Compound name
dihexadecan-2-yl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

594.5587 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.565976 261.2
[M+Na]+ 617.547918 267.5
[M-H]- 593.551424 247.6
[M+NH4]+ 612.592523 266.3
[M+K]+ 633.521858 270.4
[M+H-H2O]+ 577.555960 262.8
[M+HCOO]- 639.556901 261.6
[M+CH3COO]- 653.572551 268.0
[M+Na-2H]- 615.533366 245.8
[M]+ 594.55815142 262.1
[M]- 594.55924858 262.1
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