CID 155973054

2648945-02-0

Structural Information

Molecular Formula

C₁₂H₁₉NO₅

SMILES

CC(C)(C)OC(=O)NC1COC2(CC1C2)C(=O)O

InChI

InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-8-6-17-12(9(14)15)4-7(8)5-12/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15)

InChIKey

DSAGBPMTGBRZHH-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.1.1]heptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.1263 Da
Monoisotopic Mass: 0.8
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]+	258.133576	170.0
[M+Na]+	280.115518	171.9
[M-H]-	256.119024	167.6
[M+NH4]+	275.160123	183.8
[M+K]+	296.089458	176.5
[M+H-H2O]+	240.123560	161.6
[M+HCOO]-	302.124501	178.3
[M+CH3COO]-	316.140151	200.5
[M+Na-2H]-	278.100966	178.7
[M]+	257.12575142	182.7
[M]-	257.12684858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.