CID 52741

73927-67-0

Structural Information

Molecular Formula
C25H30O8
SMILES
CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)COCCCCC)O)O)C(=O)O
InChI
InChI=1S/C25H30O8/c1-3-5-7-9-17-22(24(28)29)18(27)13-20-23(17)32-19-12-16(26)11-15(21(19)25(30)33-20)14-31-10-8-6-4-2/h11-13,26-27H,3-10,14H2,1-2H3,(H,28,29)
InChIKey
KPZRCJGOBJJSNO-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-6-oxo-7-(pentoxymethyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.19406 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20134 207.9
[M+Na]+ 481.18328 212.7
[M-H]- 457.18678 211.8
[M+NH4]+ 476.22788 214.1
[M+K]+ 497.15722 216.6
[M+H-H2O]+ 441.19132 201.4
[M+HCOO]- 503.19226 219.2
[M+CH3COO]- 517.20791 232.5
[M+Na-2H]- 479.16873 207.7
[M]+ 458.19351 214.0
[M]- 458.19461 214.0
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.