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]+ 323.185276 179.2
[M+Na]+ 345.167218 182.0
[M-H]- 321.170724 178.8
[M+NH4]+ 340.211823 191.6
[M+K]+ 361.141158 179.9
[M+H-H2O]+ 305.175260 172.2
[M+HCOO]- 367.176201 195.2
[M+CH3COO]- 381.191851 205.8
[M+Na-2H]- 343.152666 176.1
[M]+ 322.17745142 182.1
[M]- 322.17854858 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.