CID 86624

1,3-adamantanediacetic acid

Structural Information

Molecular Formula
C14H20O4
SMILES
C1C2CC3(CC1CC(C2)(C3)CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H20O4/c15-11(16)6-13-2-9-1-10(4-13)5-14(3-9,8-13)7-12(17)18/h9-10H,1-8H2,(H,15,16)(H,17,18)
InChIKey
UTENGZNBNPABQE-UHFFFAOYSA-N
Compound name
2-[3-(carboxymethyl)-1-adamantyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

654
Patents

252.13615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 162.4
[M+Na]+ 275.12537 164.0
[M-H]- 251.12887 154.7
[M+NH4]+ 270.16997 186.4
[M+K]+ 291.09931 160.8
[M+H-H2O]+ 235.13341 157.3
[M+HCOO]- 297.13435 164.8
[M+CH3COO]- 311.15000 169.3
[M+Na-2H]- 273.11082 171.2
[M]+ 252.13560 162.7
[M]- 252.13670 162.7
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