CID 126623302

1932812-70-8

Structural Information

Molecular Formula

C₁₁H₁₉NO₅

SMILES

CC(C)(C)OC(=O)N1CCCOC[C@H]1C(=O)O

InChI

InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-7-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1

InChIKey

NFDWYOLYCHSXTO-QMMMGPOBSA-N

Compound name

(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 245.12633 Da
Monoisotopic Mass: 0.7
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]+	246.133606	147.0
[M+Na]+	268.115548	149.7
[M-H]-	244.119054	149.1
[M+NH4]+	263.160153	160.0
[M+K]+	284.089488	155.8
[M+H-H2O]+	228.123590	141.0
[M+HCOO]-	290.124531	160.6
[M+CH3COO]-	304.140181	189.8
[M+Na-2H]-	266.100996	150.0
[M]+	245.12578142	143.8
[M]-	245.12687858	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe