CID 64618

130056-60-9

Structural Information

Molecular Formula

C₁₅H₂₁NO₅

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NC(CC(=O)O)C(=O)O

InChI

InChI=1S/C15H21NO5/c17-12(18)4-11(13(19)20)16-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H,16,21)(H,17,18)(H,19,20)

InChIKey

ZYJOGMKYRKMTQO-UHFFFAOYSA-N

Compound name

2-(adamantane-1-carbonylamino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 295.14197 Da
Monoisotopic Mass: 1.2
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]+	296.149246	167.6
[M+Na]+	318.131188	166.1
[M-H]-	294.134694	158.9
[M+NH4]+	313.175793	187.2
[M+K]+	334.105128	164.8
[M+H-H2O]+	278.139230	163.1
[M+HCOO]-	340.140171	169.0
[M+CH3COO]-	354.155821	208.1
[M+Na-2H]-	316.116636	174.1
[M]+	295.14142142	166.8
[M]-	295.14251858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe