CID 17950432

80489-90-3

Structural Information

Molecular Formula
C21H24O4
SMILES
CC(=CCC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)C
InChI
InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
InChIKey
CTNFTPUIYFUXBE-UHFFFAOYSA-N
Compound name
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

112
Patents

340.16745 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 182.0
[M+Na]+ 363.15667 188.1
[M-H]- 339.16017 186.0
[M+NH4]+ 358.20127 194.3
[M+K]+ 379.13061 183.4
[M+H-H2O]+ 323.16471 174.3
[M+HCOO]- 385.16565 200.2
[M+CH3COO]- 399.18130 210.5
[M+Na-2H]- 361.14212 180.2
[M]+ 340.16690 184.4
[M]- 340.16800 184.4
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