CID 80276

Diisostearyl malate

Structural Information

Molecular Formula
C40H78O5
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C40H78O5/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38,41H,5-35H2,1-4H3
InChIKey
HGKOWIQVWAQWDS-UHFFFAOYSA-N
Compound name
bis(16-methylheptadecyl) 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

22295
Patents

638.5849 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.59218 268.8
[M+Na]+ 661.57412 273.6
[M-H]- 637.57762 256.2
[M+NH4]+ 656.61872 273.9
[M+K]+ 677.54806 277.9
[M+H-H2O]+ 621.58216 269.6
[M+HCOO]- 683.58310 264.3
[M+CH3COO]- 697.59875 273.3
[M+Na-2H]- 659.55957 252.0
[M]+ 638.58435 268.6
[M]- 638.58545 268.6
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