CID 122211347

Exophillate aglycone

Structural Information

Molecular Formula
C32H46O7
SMILES
CCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCCCCCC
InChI
InChI=1S/C32H46O7/c1-3-5-7-9-11-13-15-17-23-19-25(33)21-27(34)30(23)32(38)39-26-20-24(29(31(36)37)28(35)22-26)18-16-14-12-10-8-6-4-2/h19-22,33-35H,3-18H2,1-2H3,(H,36,37)
InChIKey
VQHXRVUNJDHQDJ-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxy-6-nonylbenzoyl)oxy-2-hydroxy-6-nonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.32434 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.331616 238.0
[M+Na]+ 565.313558 239.0
[M-H]- 541.317064 237.5
[M+NH4]+ 560.358163 240.5
[M+K]+ 581.287498 233.4
[M+H-H2O]+ 525.321600 228.2
[M+HCOO]- 587.322541 249.5
[M+CH3COO]- 601.338191 247.3
[M+Na-2H]- 563.299006 228.9
[M]+ 542.32379142 245.5
[M]- 542.32488858 245.5
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.