CID 172977

Iocanlidic acid i 123

Structural Information

Molecular Formula
C21H33IO2
SMILES
C1=CC(=CC=C1CCCCCCCCCCCCCCC(=O)O)[123I]
InChI
InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)/i22-4
InChIKey
YAONEUNUMVOKNQ-NHTLRXQVSA-N
Compound name
15-(4-(123I)iodanylphenyl)pentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

101
Patents

440.15366 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16094 198.1
[M+Na]+ 463.14288 200.2
[M+NH4]+ 458.18748 199.8
[M+K]+ 479.11682 194.7
[M-H]- 439.14638 192.6
[M+Na-2H]- 461.12833 188.2
[M]+ 440.15311 195.6
[M]- 440.15421 195.6
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

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