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
(1S,2R)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.14197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 173.3
[M+Na]+ 342.13119 175.7
[M-H]- 318.13469 177.4
[M+NH4]+ 337.17579 185.7
[M+K]+ 358.10513 173.8
[M+H-H2O]+ 302.13923 165.4
[M+HCOO]- 364.14017 190.4
[M+CH3COO]- 378.15582 206.5
[M+Na-2H]- 340.11664 172.1
[M]+ 319.14142 170.4
[M]- 319.14252 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

No patent data available for this compound.