CID 53470746

Schembl27676459

Structural Information

Molecular Formula
C27H42O6
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C27H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-27(32)23-19-18-22(25(28)29)21-24(23)26(30)31/h18-19,21H,2-17,20H2,1H3,(H,28,29)(H,30,31)
InChIKey
YUSBCFKUFBHHNJ-UHFFFAOYSA-N
Compound name
4-octadecoxycarbonylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

462.29813 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.305406 219.6
[M+Na]+ 485.287348 219.7
[M-H]- 461.290854 217.7
[M+NH4]+ 480.331953 226.3
[M+K]+ 501.261288 215.3
[M+H-H2O]+ 445.295390 210.8
[M+HCOO]- 507.296331 233.8
[M+CH3COO]- 521.311981 233.7
[M+Na-2H]- 483.272796 212.7
[M]+ 462.29758142 227.5
[M]- 462.29867858 227.5
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