CID 71587669

Chimyl isostearate

Structural Information

Molecular Formula
C37H74O4
SMILES
CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C37H74O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-29-32-40-33-36(38)34-41-37(39)31-28-25-22-19-16-13-12-15-18-21-24-27-30-35(2)3/h35-36,38H,4-34H2,1-3H3
InChIKey
RBRSLVLEJJBYHC-UHFFFAOYSA-N
Compound name
(3-hexadecoxy-2-hydroxypropyl) 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

582.5587 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.56598 260.0
[M+Na]+ 605.54792 264.2
[M-H]- 581.55142 243.9
[M+NH4]+ 600.59252 260.8
[M+K]+ 621.52186 266.8
[M+H-H2O]+ 565.55596 259.8
[M+HCOO]- 627.55690 260.5
[M+CH3COO]- 641.57255 263.5
[M+Na-2H]- 603.53337 242.9
[M]+ 582.55815 259.5
[M]- 582.55925 259.5
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