CID 55478

Benzoic acid, 3-lauramido-2,4,6-triiodo-

Structural Information

Molecular Formula
C19H26I3NO3
SMILES
CCCCCCCCCCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I
InChI
InChI=1S/C19H26I3NO3/c1-2-3-4-5-6-7-8-9-10-11-15(24)23-18-14(21)12-13(20)16(17(18)22)19(25)26/h12H,2-11H2,1H3,(H,23,24)(H,25,26)
InChIKey
NXGLETXJYBGNRM-UHFFFAOYSA-N
Compound name
3-(dodecanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.9047 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.91198 203.8
[M+Na]+ 719.89392 189.3
[M-H]- 695.89742 192.8
[M+NH4]+ 714.93852 202.2
[M+K]+ 735.86786 201.5
[M+H-H2O]+ 679.90196 190.4
[M+HCOO]- 741.90290 206.1
[M+CH3COO]- 755.91855 243.6
[M+Na-2H]- 717.87937 183.0
[M]+ 696.90415 199.9
[M]- 696.90525 199.9
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.