CID 91410

Isocetyl stearate

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C34H68O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34(35)36-32-29-26-23-20-17-14-15-18-21-24-27-30-33(2)3/h33H,4-32H2,1-3H3
InChIKey
LGEZTMRIZWCDLW-UHFFFAOYSA-N
Compound name
14-methylpentadecyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

29011
Patents

508.52194 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 246.6
[M+Na]+ 531.51116 252.9
[M-H]- 507.51466 229.2
[M+NH4]+ 526.55576 246.7
[M+K]+ 547.48510 253.8
[M+H-H2O]+ 491.51920 247.0
[M+HCOO]- 553.52014 252.2
[M+CH3COO]- 567.53579 253.7
[M+Na-2H]- 529.49661 231.8
[M]+ 508.52139 247.7
[M]- 508.52249 247.7
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