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

4335
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

literature stripe

Patent stripe

patents stripe