CID 10498042

213971-34-7

Structural Information

Molecular Formula
C22H22O4
SMILES
CCCC1=C(C(=C(C2=C1C=C(C(=C2)CC3=CC=CC=C3)C)C(=O)O)O)O
InChI
InChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)
InChIKey
LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Compound name
7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

32
Patents

350.1518 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15908 183.8
[M+Na]+ 373.14102 191.8
[M-H]- 349.14452 188.1
[M+NH4]+ 368.18562 196.4
[M+K]+ 389.11496 186.0
[M+H-H2O]+ 333.14906 176.2
[M+HCOO]- 395.15000 200.4
[M+CH3COO]- 409.16565 212.3
[M+Na-2H]- 371.12647 184.0
[M]+ 350.15125 185.7
[M]- 350.15235 185.7
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