CID 91564342

936022-02-5

Structural Information

Molecular Formula
C17H22O6
SMILES
CC(CCCC(=O)O)CCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C17H22O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKey
IGGGGTKTEAEHSG-UHFFFAOYSA-N
Compound name
2-(7-carboxy-4-methylheptoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.14163 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14891 175.3
[M+Na]+ 345.13085 182.8
[M+NH4]+ 340.17545 178.6
[M+K]+ 361.10479 180.0
[M-H]- 321.13435 172.7
[M+Na-2H]- 343.11630 176.1
[M]+ 322.14108 175.0
[M]- 322.14218 175.0
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

No patent data available for this compound.