CID 64618

N-adamantanoyl-dl-aspartic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 167.6
[M+Na]+ 318.13119 166.1
[M-H]- 294.13469 158.9
[M+NH4]+ 313.17579 187.2
[M+K]+ 334.10513 164.8
[M+H-H2O]+ 278.13923 163.1
[M+HCOO]- 340.14017 169.0
[M+CH3COO]- 354.15582 208.1
[M+Na-2H]- 316.11664 174.1
[M]+ 295.14142 166.8
[M]- 295.14252 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe