CID 91564342

2-(7-carboxy-4-methylheptoxy)carbonylbenzoic acid

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 175.5
[M+Na]+ 345.13085 178.9
[M-H]- 321.13435 175.3
[M+NH4]+ 340.17545 187.7
[M+K]+ 361.10479 177.1
[M+H-H2O]+ 305.13889 168.5
[M+HCOO]- 367.13983 192.2
[M+CH3COO]- 381.15548 204.2
[M+Na-2H]- 343.11630 173.1
[M]+ 322.14108 178.9
[M]- 322.14218 178.9
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.