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]+ 459.201336 207.9
[M+Na]+ 481.183278 212.7
[M-H]- 457.186784 211.8
[M+NH4]+ 476.227883 214.1
[M+K]+ 497.157218 216.6
[M+H-H2O]+ 441.191320 201.4
[M+HCOO]- 503.192261 219.2
[M+CH3COO]- 517.207911 232.5
[M+Na-2H]- 479.168726 207.7
[M]+ 458.19351142 214.0
[M]- 458.19460858 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.