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
3
Annotation Hits

0
References

30
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

patents stripe