CID 151269

Heptacosanedioic acid

Structural Information

Molecular Formula
C27H52O4
SMILES
C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C27H52O4/c28-26(29)24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(30)31/h1-25H2,(H,28,29)(H,30,31)
InChIKey
JPUCVAQYQIGVSJ-UHFFFAOYSA-N
Compound name
heptacosanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

435
Patents

440.38657 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.39385 223.1
[M+Na]+ 463.37579 226.1
[M-H]- 439.37929 207.6
[M+NH4]+ 458.42039 218.7
[M+K]+ 479.34973 214.9
[M+H-H2O]+ 423.38383 214.7
[M+HCOO]- 485.38477 226.9
[M+CH3COO]- 499.40042 232.0
[M+Na-2H]- 461.36124 215.7
[M]+ 440.38602 220.0
[M]- 440.38712 220.0
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