CID 201712

240 dl

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C(CCC(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H22N2O6/c1-2-29-21(28)15-8-10-16(11-9-15)22-20(27)17(12-13-18(24)25)23-19(26)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKey
VPBXQYJUDDLSRS-UHFFFAOYSA-N
Compound name
4-benzamido-5-(4-ethoxycarbonylanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.1478 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 193.5
[M+Na]+ 421.13702 194.7
[M-H]- 397.14052 197.7
[M+NH4]+ 416.18162 201.8
[M+K]+ 437.11096 193.1
[M+H-H2O]+ 381.14506 184.1
[M+HCOO]- 443.14600 212.9
[M+CH3COO]- 457.16165 224.0
[M+Na-2H]- 419.12247 192.0
[M]+ 398.14725 194.4
[M]- 398.14835 194.4
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