CID 104050

Isocetyl isostearate

Structural Information

Molecular Formula
C34H68O2
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C34H68O2/c1-32(2)28-24-20-16-12-8-5-6-10-14-18-22-26-30-34(35)36-31-27-23-19-15-11-7-9-13-17-21-25-29-33(3)4/h32-33H,5-31H2,1-4H3
InChIKey
DHGBAFGZLVRESL-UHFFFAOYSA-N
Compound name
14-methylpentadecyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

8427
Patents

508.52194 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 245.9
[M+Na]+ 531.51116 252.7
[M-H]- 507.51466 230.1
[M+NH4]+ 526.55576 247.6
[M+K]+ 547.48510 254.1
[M+H-H2O]+ 491.51920 246.8
[M+HCOO]- 553.52014 249.1
[M+CH3COO]- 567.53579 254.3
[M+Na-2H]- 529.49661 231.7
[M]+ 508.52139 247.0
[M]- 508.52249 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