CID 134812124

21-phenyl heneicosanoic acid

Structural Information

Molecular Formula
C27H46O2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C27H46O2/c28-27(29)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24H,1-16,18,21-22,25H2,(H,28,29)
InChIKey
NTNZDKQMAVVRKI-UHFFFAOYSA-N
Compound name
21-phenylhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 211.7
[M+Na]+ 425.33902 210.8
[M-H]- 401.34252 210.3
[M+NH4]+ 420.38362 221.6
[M+K]+ 441.31296 204.4
[M+H-H2O]+ 385.34706 202.5
[M+HCOO]- 447.34800 228.2
[M+CH3COO]- 461.36365 226.4
[M+Na-2H]- 423.32447 208.4
[M]+ 402.34925 217.7
[M]- 402.35035 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.