CID 4197117

Alpha3-chloro-5,7-dimethyl-1,3-adamantanediacetic acid

Structural Information

Molecular Formula
C16H23ClO4
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(C(=O)O)Cl)CC(=O)O)C
InChI
InChI=1S/C16H23ClO4/c1-13-4-14(2)6-15(5-13,3-10(18)19)9-16(7-13,8-14)11(17)12(20)21/h11H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
JKZPRSYNGKECDY-UHFFFAOYSA-N
Compound name
2-[3-(carboxymethyl)-5,7-dimethyl-1-adamantyl]-2-chloroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.12848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13576 177.4
[M+Na]+ 337.11770 181.4
[M-H]- 313.12120 170.1
[M+NH4]+ 332.16230 203.6
[M+K]+ 353.09164 176.6
[M+H-H2O]+ 297.12574 173.8
[M+HCOO]- 359.12668 174.0
[M+CH3COO]- 373.14233 183.9
[M+Na-2H]- 335.10315 185.7
[M]+ 314.12793 180.8
[M]- 314.12903 180.8
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