CID 79648

Benzyl n-benzyloxycarbonylglycinate

Structural Information

Molecular Formula

C₁₇H₁₇NO₄

SMILES

C1=CC=C(C=C1)COC(=O)CNC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)

InChIKey

STICGTUXBDFNAJ-UHFFFAOYSA-N

Compound name

benzyl 2-(phenylmethoxycarbonylamino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 299.11575 Da
Monoisotopic Mass: 2.9
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]+	300.123026	169.3
[M+Na]+	322.104968	173.5
[M-H]-	298.108474	175.2
[M+NH4]+	317.149573	183.2
[M+K]+	338.078908	171.0
[M+H-H2O]+	282.113010	160.4
[M+HCOO]-	344.113951	192.9
[M+CH3COO]-	358.129601	202.2
[M+Na-2H]-	320.090416	173.7
[M]+	299.11520142	171.4
[M]-	299.11629858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe