CID 129628069

Hydroxycetyl isostearate

Structural Information

Molecular Formula
C34H68O3
SMILES
CCCCCCCCCCCCCCCC(O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C34H68O3/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-30-33(35)37-34(36)31-28-25-22-19-16-13-12-14-17-20-23-26-29-32(2)3/h32-33,35H,4-31H2,1-3H3
InChIKey
PXGXPGOLRAAOLP-UHFFFAOYSA-N
Compound name
1-hydroxyhexadecyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

524.51685 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.52413 247.3
[M+Na]+ 547.50607 252.6
[M-H]- 523.50957 231.7
[M+NH4]+ 542.55067 247.4
[M+K]+ 563.48001 253.9
[M+H-H2O]+ 507.51411 247.2
[M+HCOO]- 569.51505 248.9
[M+CH3COO]- 583.53070 253.5
[M+Na-2H]- 545.49152 231.9
[M]+ 524.51630 247.0
[M]- 524.51740 247.0
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

No patent data available for this compound.