CID 93974477

1234692-59-1

Structural Information

Molecular Formula

C₁₂H₁₉NO₄

SMILES

CC(C)(C)OC(=O)N[C@@H](CCCC#C)C(=O)O

InChI

InChI=1S/C12H19NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h1,9H,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m0/s1

InChIKey

ILEWJXYUGXQFLG-VIFPVBQESA-N

Compound name

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 241.13141 Da
Monoisotopic Mass: 1.8
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]+	242.138686	159.2
[M+Na]+	264.120628	165.3
[M-H]-	240.124134	157.1
[M+NH4]+	259.165233	173.8
[M+K]+	280.094568	164.6
[M+H-H2O]+	224.128670	148.1
[M+HCOO]-	286.129611	172.3
[M+CH3COO]-	300.145261	199.8
[M+Na-2H]-	262.106076	159.3
[M]+	241.13086142	155.4
[M]-	241.13195858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe