CID 213056

Eglumegad

Structural Information

Molecular Formula

C₈H₁₁NO₄

SMILES

C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N

InChI

InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1

InChIKey

VTAARTQTOOYTES-RGDLXGNYSA-N

Compound name

(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 206
References: 498
Patents: 185.0688 Da
Monoisotopic Mass: -3.2
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]+	186.07608	135.0
[M+Na]+	208.05802	144.4
[M-H]-	184.06152	137.6
[M+NH4]+	203.10262	152.7
[M+K]+	224.03196	141.0
[M+H-H2O]+	168.06606	132.2
[M+HCOO]-	230.06700	153.4
[M+CH3COO]-	244.08265	182.1
[M+Na-2H]-	206.04347	138.0
[M]+	185.06825	135.5
[M]-	185.06935	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe