CID 174857

Perlatolinic acid

Structural Information

Molecular Formula
C25H32O7
SMILES
CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC
InChI
InChI=1S/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29)
InChIKey
UTAQXQVSEKIWBB-UHFFFAOYSA-N
Compound name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

444.2148 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22208 207.5
[M+Na]+ 467.20402 212.2
[M-H]- 443.20752 209.9
[M+NH4]+ 462.24862 214.9
[M+K]+ 483.17796 208.6
[M+H-H2O]+ 427.21206 198.7
[M+HCOO]- 489.21300 223.0
[M+CH3COO]- 503.22865 229.4
[M+Na-2H]- 465.18947 202.3
[M]+ 444.21425 214.5
[M]- 444.21535 214.5
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