CID 468952

9-formyl-3-hydroxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid

Structural Information

Molecular Formula
C25H26O8
SMILES
CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)C=O)O)C(=O)O
InChI
InChI=1S/C25H26O8/c1-3-5-7-8-15-21(24(29)30)18(28)12-20-23(15)32-19-11-14(13-26)10-16(17(27)9-6-4-2)22(19)25(31)33-20/h10-13,28H,3-9H2,1-2H3,(H,29,30)
InChIKey
AMUYSZAQWSNVLN-UHFFFAOYSA-N
Compound name
9-formyl-3-hydroxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.16278 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.17006 204.2
[M+Na]+ 477.15200 209.8
[M-H]- 453.15550 209.6
[M+NH4]+ 472.19660 211.0
[M+K]+ 493.12594 213.8
[M+H-H2O]+ 437.16004 198.1
[M+HCOO]- 499.16098 216.5
[M+CH3COO]- 513.17663 234.3
[M+Na-2H]- 475.13745 203.6
[M]+ 454.16223 210.2
[M]- 454.16333 210.2
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

No patent data available for this compound.