CID 761877

Cis-n-(4-(ethoxycarbonyl)phenyl)hexahydrophthalamic acid

Structural Information

Molecular Formula
C17H21NO5
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O
InChI
InChI=1S/C17H21NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,2-6H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m1/s1
InChIKey
IOLUJWPGKYFKOB-KGLIPLIRSA-N
Compound name
cis-(1S,2R)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

319.14197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.149246 173.3
[M+Na]+ 342.131188 175.7
[M-H]- 318.134694 177.4
[M+NH4]+ 337.175793 185.7
[M+K]+ 358.105128 173.8
[M+H-H2O]+ 302.139230 165.4
[M+HCOO]- 364.140171 190.4
[M+CH3COO]- 378.155821 206.5
[M+Na-2H]- 340.116636 172.1
[M]+ 319.14142142 170.4
[M]- 319.14251858 170.4
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