CID 233380

Norlobaridone

Structural Information

Molecular Formula
C23H26O6
SMILES
CCCCCC1=C2C(=CC(=C1)O)OC(=O)C3=C(C=C(C=C3O2)O)C(=O)CCCC
InChI
InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3
InChIKey
ZSMRNRJMUKTCNH-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

398.17294 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18022 193.2
[M+Na]+ 421.16216 199.2
[M-H]- 397.16566 198.6
[M+NH4]+ 416.20676 202.5
[M+K]+ 437.13610 201.9
[M+H-H2O]+ 381.17020 187.4
[M+HCOO]- 443.17114 206.5
[M+CH3COO]- 457.18679 223.2
[M+Na-2H]- 419.14761 194.7
[M]+ 398.17239 197.3
[M]- 398.17349 197.3
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

patents stripe