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
3
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 202.9
[M+Na]+ 463.14288 198.3
[M-H]- 439.14638 195.9
[M+NH4]+ 458.18748 211.0
[M+K]+ 479.11682 199.0
[M+H-H2O]+ 423.15092 191.2
[M+HCOO]- 485.15186 216.0
[M+CH3COO]- 499.16751 219.1
[M+Na-2H]- 461.12833 189.1
[M]+ 440.15311 204.1
[M]- 440.15421 204.1
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