CID 100125

201334-88-5

Structural Information

Molecular Formula
C21H23Cl2NO5
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OCC2=C(C=CC=C2Cl)Cl)C(=O)O
InChI
InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)
InChIKey
DODHIGHXRDNRPP-UHFFFAOYSA-N
Compound name
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

439.09534 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.10262 197.7
[M+Na]+ 462.08456 203.7
[M-H]- 438.08806 202.7
[M+NH4]+ 457.12916 207.8
[M+K]+ 478.05850 199.0
[M+H-H2O]+ 422.09260 191.7
[M+HCOO]- 484.09354 207.0
[M+CH3COO]- 498.10919 226.3
[M+Na-2H]- 460.07001 197.0
[M]+ 439.09479 205.1
[M]- 439.09589 205.1
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