CID 167715772

4-{[(1s)-2-(4-benzoylphenyl)-1-carboxyethyl]carbamoyl}butanoic acid

Structural Information

Molecular Formula
C21H21NO6
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)CCCC(=O)O
InChI
InChI=1S/C21H21NO6/c23-18(7-4-8-19(24)25)22-17(21(27)28)13-14-9-11-16(12-10-14)20(26)15-5-2-1-3-6-15/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,22,23)(H,24,25)(H,27,28)/t17-/m0/s1
InChIKey
WPLRAIROARARNY-KRWDZBQOSA-N
Compound name
5-[[(1S)-2-(4-benzoylphenyl)-1-carboxyethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1369 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 189.3
[M+Na]+ 406.12612 197.1
[M+NH4]+ 401.17072 192.2
[M+K]+ 422.10006 194.2
[M-H]- 382.12962 189.2
[M+Na-2H]- 404.11157 192.6
[M]+ 383.13635 189.7
[M]- 383.13745 189.7
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.