CID 162345594

Ns00133502

Structural Information

Molecular Formula
C17H21IN2O9
SMILES
CC(C(=O)O)OC1=CC(=C(C(=C1)C(=O)NC(CO)C=O)I)C(=O)NC(CO)CO
InChI
InChI=1S/C17H21IN2O9/c1-8(17(27)28)29-11-2-12(15(25)19-9(4-21)5-22)14(18)13(3-11)16(26)20-10(6-23)7-24/h2-4,8-10,22-24H,5-7H2,1H3,(H,19,25)(H,20,26)(H,27,28)
InChIKey
WUHHSBVQVURKPE-UHFFFAOYSA-N
Compound name
2-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-[(1-hydroxy-3-oxopropan-2-yl)carbamoyl]-4-iodophenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0292 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.036476 216.1
[M+Na]+ 547.018418 210.0
[M-H]- 523.021924 207.1
[M+NH4]+ 542.063023 217.6
[M+K]+ 562.992358 216.1
[M+H-H2O]+ 507.026460 204.3
[M+HCOO]- 569.027401 224.9
[M+CH3COO]- 583.043051 230.2
[M+Na-2H]- 545.003866 197.2
[M]+ 524.02865142 214.0
[M]- 524.02974858 214.0
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

No patent data available for this compound.