CID 46937139

10463-29-3

Structural Information

Molecular Formula
C14H17IN2O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)O
InChI
InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)
InChIKey
LKGGMBQFWIIXJM-UHFFFAOYSA-N
Compound name
6-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

436.01312 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.02040 196.1
[M+Na]+ 459.00234 193.0
[M-H]- 435.00584 189.9
[M+NH4]+ 454.04694 202.6
[M+K]+ 474.97628 192.2
[M+H-H2O]+ 419.01038 189.2
[M+HCOO]- 481.01132 211.3
[M+CH3COO]- 495.02697 208.4
[M+Na-2H]- 456.98779 184.5
[M]+ 436.01257 193.0
[M]- 436.01367 193.0
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

patents stripe