CID 114525

Alpha-phenylpentyl camphorate

Structural Information

Molecular Formula
C21H30O4
SMILES
CCCCC(C1=CC=CC=C1)OC(=O)C2(CCC(C2(C)C)C(=O)O)C
InChI
InChI=1S/C21H30O4/c1-5-6-12-17(15-10-8-7-9-11-15)25-19(24)21(4)14-13-16(18(22)23)20(21,2)3/h7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,23)
InChIKey
PZYBFENHRQSYMJ-UHFFFAOYSA-N
Compound name
2,2,3-trimethyl-3-(1-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.21442 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 184.8
[M+Na]+ 369.203638 189.2
[M-H]- 345.207144 189.4
[M+NH4]+ 364.248243 202.8
[M+K]+ 385.177578 186.6
[M+H-H2O]+ 329.211680 179.6
[M+HCOO]- 391.212621 201.4
[M+CH3COO]- 405.228271 210.9
[M+Na-2H]- 367.189086 182.3
[M]+ 346.21387142 186.4
[M]- 346.21496858 186.4
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