CID 6449499

Brn 4539727

Structural Information

Molecular Formula
C22H24O4
SMILES
CC1=CC(=C2C(=C1C)OCC/C(=C/C3=CC(=C(C=C3)OC)OC)/C2=O)C
InChI
InChI=1S/C22H24O4/c1-13-10-14(2)20-21(23)17(8-9-26-22(20)15(13)3)11-16-6-7-18(24-4)19(12-16)25-5/h6-7,10-12H,8-9H2,1-5H3/b17-11-
InChIKey
FBMLEIHCLZOXIZ-BOPFTXTBSA-N
Compound name
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-6,8,9-trimethyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17473 181.4
[M+Na]+ 375.15667 189.1
[M-H]- 351.16017 191.2
[M+NH4]+ 370.20127 194.4
[M+K]+ 391.13061 191.0
[M+H-H2O]+ 335.16471 175.3
[M+HCOO]- 397.16565 199.6
[M+CH3COO]- 411.18130 218.5
[M+Na-2H]- 373.14212 182.2
[M]+ 352.16690 183.5
[M]- 352.16800 183.5
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.