CID 510499

Chembl98354

Structural Information

Molecular Formula
C17H27NO3
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C17H27NO3/c1-10(2)3-14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t11?,12?,13?,14-,17?/m0/s1
InChIKey
JOUXQDDDDNUCGU-ZZTKBFGJSA-N
Compound name
(2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

293.1991 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 174.1
[M+Na]+ 316.18832 172.0
[M-H]- 292.19182 166.4
[M+NH4]+ 311.23292 194.7
[M+K]+ 332.16226 170.0
[M+H-H2O]+ 276.19636 168.8
[M+HCOO]- 338.19730 175.6
[M+CH3COO]- 352.21295 212.2
[M+Na-2H]- 314.17377 178.9
[M]+ 293.19855 172.9
[M]- 293.19965 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe