CID 22287872

Diisostearyl glutarate

Structural Information

Molecular Formula
C41H80O4
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C41H80O4/c1-38(2)32-27-23-19-15-11-7-5-9-13-17-21-25-29-36-44-40(42)34-31-35-41(43)45-37-30-26-22-18-14-10-6-8-12-16-20-24-28-33-39(3)4/h38-39H,5-37H2,1-4H3
InChIKey
ABHDFCVWMDQGSR-UHFFFAOYSA-N
Compound name
bis(16-methylheptadecyl) pentanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

143
Patents

636.60565 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.61293 271.4
[M+Na]+ 659.59487 277.1
[M-H]- 635.59837 256.6
[M+NH4]+ 654.63947 276.4
[M+K]+ 675.56881 281.3
[M+H-H2O]+ 619.60291 272.6
[M+HCOO]- 681.60385 270.6
[M+CH3COO]- 695.61950 276.2
[M+Na-2H]- 657.58032 254.6
[M]+ 636.60510 272.1
[M]- 636.60620 272.1
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