CID 367718

1,1-di(3'-carboxy-4'-hydroxylphenyl)heptadecane

Structural Information

Molecular Formula
C31H44O6
SMILES
CCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)O)C(=O)O)C2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C31H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(23-17-19-28(32)26(21-23)30(34)35)24-18-20-29(33)27(22-24)31(36)37/h17-22,25,32-33H,2-16H2,1H3,(H,34,35)(H,36,37)
InChIKey
SYGAYLNWSVZDEZ-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-4-hydroxyphenyl)heptadecyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.3138 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.32108 231.6
[M+Na]+ 535.30302 231.2
[M-H]- 511.30652 230.5
[M+NH4]+ 530.34762 234.7
[M+K]+ 551.27696 225.3
[M+H-H2O]+ 495.31106 221.9
[M+HCOO]- 557.31200 242.4
[M+CH3COO]- 571.32765 241.1
[M+Na-2H]- 533.28847 222.8
[M]+ 512.31325 235.9
[M]- 512.31435 235.9
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.