CID 131668311

1372605-11-2

Structural Information

Molecular Formula
C18H26O5
SMILES
CCCC(CCCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C18H26O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H,20,21)
InChIKey
KNDRVUYMYPIFIU-UHFFFAOYSA-N
Compound name
2-(6-hydroxy-2-propylheptoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.178 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18528 179.2
[M+Na]+ 345.16722 182.0
[M-H]- 321.17072 178.8
[M+NH4]+ 340.21182 191.6
[M+K]+ 361.14116 179.9
[M+H-H2O]+ 305.17526 172.2
[M+HCOO]- 367.17620 195.2
[M+CH3COO]- 381.19185 205.8
[M+Na-2H]- 343.15267 176.1
[M]+ 322.17745 182.1
[M]- 322.17855 182.1
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.