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]+ 543.33162 238.0
[M+Na]+ 565.31356 239.0
[M-H]- 541.31706 237.5
[M+NH4]+ 560.35816 240.5
[M+K]+ 581.28750 233.4
[M+H-H2O]+ 525.32160 228.2
[M+HCOO]- 587.32254 249.5
[M+CH3COO]- 601.33819 247.3
[M+Na-2H]- 563.29901 228.9
[M]+ 542.32379 245.5
[M]- 542.32489 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.