CID 841441

Sodium 4-[(adamantan-1-yl)carbamoyl]butanoate

Structural Information

Molecular Formula

C₁₅H₂₃NO₃

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CCCC(=O)O

InChI

InChI=1S/C15H23NO3/c17-13(2-1-3-14(18)19)16-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,16,17)(H,18,19)

InChIKey

SFJPMAGMDTYGRM-UHFFFAOYSA-N

Compound name

5-(1-adamantylamino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 265.1678 Da
Monoisotopic Mass: 2.0
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]+	266.17508	163.2
[M+Na]+	288.15702	162.7
[M-H]-	264.16052	156.1
[M+NH4]+	283.20162	185.2
[M+K]+	304.13096	160.0
[M+H-H2O]+	248.16506	157.6
[M+HCOO]-	310.16600	167.7
[M+CH3COO]-	324.18165	204.6
[M+Na-2H]-	286.14247	171.4
[M]+	265.16725	162.8
[M]-	265.16835	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe