CID 369292

Nsc641043

Structural Information

Molecular Formula
C21H24O6
SMILES
CCCCCCC(C1=CC(=C(C=C1)O)C(=O)O)C2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C21H24O6/c1-2-3-4-5-6-15(13-7-9-18(22)16(11-13)20(24)25)14-8-10-19(23)17(12-14)21(26)27/h7-12,15,22-23H,2-6H2,1H3,(H,24,25)(H,26,27)
InChIKey
WOKSIGUYVAXQCY-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-4-hydroxyphenyl)heptyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.1573 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 187.8
[M+Na]+ 395.14652 192.0
[M-H]- 371.15002 188.9
[M+NH4]+ 390.19112 196.8
[M+K]+ 411.12046 188.0
[M+H-H2O]+ 355.15456 180.1
[M+HCOO]- 417.15550 202.1
[M+CH3COO]- 431.17115 212.2
[M+Na-2H]- 393.13197 184.1
[M]+ 372.15675 188.8
[M]- 372.15785 188.8
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