CID 11834831

Dtxsid001373048

Structural Information

Molecular Formula
C19H20O5
SMILES
C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)(C(=O)O)C(=O)O
InChI
InChI=1S/C19H20O5/c20-17(21)19(18(22)23,12-15-8-4-10-24-15)11-14-7-3-6-13-5-1-2-9-16(13)14/h1-3,5-7,9,15H,4,8,10-12H2,(H,20,21)(H,22,23)
InChIKey
RALQDQYWJRGAQI-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.13107 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13835 175.4
[M+Na]+ 351.12029 179.0
[M-H]- 327.12379 180.1
[M+NH4]+ 346.16489 188.5
[M+K]+ 367.09423 176.6
[M+H-H2O]+ 311.12833 169.2
[M+HCOO]- 373.12927 189.6
[M+CH3COO]- 387.14492 202.6
[M+Na-2H]- 349.10574 177.7
[M]+ 328.13052 174.4
[M]- 328.13162 174.4
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

No patent data available for this compound.