CID 3083765

Heptadecanedioic acid

Structural Information

Molecular Formula
C17H32O4
SMILES
C(CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
InChIKey
QCNWZROVPSVEJA-UHFFFAOYSA-N
Compound name
heptadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3804
Patents

300.23007 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.23735 179.6
[M+Na]+ 323.21929 181.3
[M-H]- 299.22279 175.0
[M+NH4]+ 318.26389 193.1
[M+K]+ 339.19323 178.1
[M+H-H2O]+ 283.22733 173.1
[M+HCOO]- 345.22827 196.1
[M+CH3COO]- 359.24392 202.8
[M+Na-2H]- 321.20474 177.3
[M]+ 300.22952 184.3
[M]- 300.23062 184.3
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.