CID 3034481

Dtxsid90953930

Structural Information

Molecular Formula
C21H42O4
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CO
InChI
InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-20(17-22)18-23/h19-20,22-23H,3-18H2,1-2H3
InChIKey
MQXVQTFGCRTCRG-UHFFFAOYSA-N
Compound name
1,3-dihydroxypropan-2-yl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

358.30832 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.31560 200.0
[M+Na]+ 381.29754 199.6
[M-H]- 357.30104 194.7
[M+NH4]+ 376.34214 211.2
[M+K]+ 397.27148 196.5
[M+H-H2O]+ 341.30558 192.8
[M+HCOO]- 403.30652 213.9
[M+CH3COO]- 417.32217 215.5
[M+Na-2H]- 379.28299 194.3
[M]+ 358.30777 206.1
[M]- 358.30887 206.1
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