CID 3690024

5-(carbobenzoxyamino)valeric acid

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

C1=CC=C(C=C1)COC(=O)NCCCCC(=O)O

InChI

InChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16)

InChIKey

QYYPKLYDFCYGPG-UHFFFAOYSA-N

Compound name

5-(phenylmethoxycarbonylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 251.11575 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.123026	157.7
[M+Na]+	274.104968	162.0
[M-H]-	250.108474	159.2
[M+NH4]+	269.149573	173.3
[M+K]+	290.078908	160.1
[M+H-H2O]+	234.113010	150.6
[M+HCOO]-	296.113951	179.7
[M+CH3COO]-	310.129601	192.5
[M+Na-2H]-	272.090416	161.1
[M]+	251.11520142	159.3
[M]-	251.11629858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe