CID 369583

1,1-di(3'-ammoniumcarboxy-4'-hydroxy)phenyl-1-decane

Structural Information

Molecular Formula
C25H32O6
SMILES
CCCCCCCCCCC(C1=CC(=C(C=C1)O)C(=O)O)C2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C25H32O6/c1-2-3-4-5-6-7-8-9-10-19(17-11-13-22(26)20(15-17)24(28)29)18-12-14-23(27)21(16-18)25(30)31/h11-16,19,26-27H,2-10H2,1H3,(H,28,29)(H,30,31)
InChIKey
ITBIWDNRULJKQE-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-4-hydroxyphenyl)undecyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.21988 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22716 205.6
[M+Na]+ 451.20910 208.0
[M-H]- 427.21260 205.8
[M+NH4]+ 446.25370 212.3
[M+K]+ 467.18304 203.2
[M+H-H2O]+ 411.21714 197.1
[M+HCOO]- 473.21808 218.5
[M+CH3COO]- 487.23373 223.9
[M+Na-2H]- 449.19455 199.9
[M]+ 428.21933 207.9
[M]- 428.22043 207.9
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.