CID 5387597

Nsc625060

Structural Information

Molecular Formula
C24H25ClO5
SMILES
C/C=C(\C)/C1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)Cl)/C(=C/C)/C)C)OC
InChI
InChI=1S/C24H25ClO5/c1-8-11(3)15-10-16(28-7)13(5)21-18(15)24(27)30-22-14(6)20(26)19(25)17(12(4)9-2)23(22)29-21/h8-10,26H,1-7H3/b11-8+,12-9+
InChIKey
RQNMKGDKKQRCKL-HZOWPXDZSA-N
Compound name
1,7-bis[(E)-but-2-en-2-yl]-2-chloro-3-hydroxy-9-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.13904 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14632 198.1
[M+Na]+ 451.12826 208.5
[M-H]- 427.13176 205.7
[M+NH4]+ 446.17286 209.0
[M+K]+ 467.10220 210.2
[M+H-H2O]+ 411.13630 193.6
[M+HCOO]- 473.13724 207.6
[M+CH3COO]- 487.15289 232.2
[M+Na-2H]- 449.11371 196.4
[M]+ 428.13849 204.9
[M]- 428.13959 204.9
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.