CID 170990780

Emeguisin d

Structural Information

Molecular Formula
C23H22Cl2O5
SMILES
C/C=C(\C)/C1=C(C(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)Cl)/C(=C/C)/C)C)O)Cl
InChI
InChI=1S/C23H22Cl2O5/c1-7-9(3)13-15-20(11(5)18(26)16(13)24)29-22-14(10(4)8-2)17(25)19(27)12(6)21(22)30-23(15)28/h7-8,26-27H,1-6H3/b9-7+,10-8+
InChIKey
BSBVPROQRAVSPJ-FIFLTTCUSA-N
Compound name
1,7-bis[(E)-but-2-en-2-yl]-2,8-dichloro-3,9-dihydroxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.08444 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09172 199.2
[M+Na]+ 471.07366 211.3
[M-H]- 447.07716 205.2
[M+NH4]+ 466.11826 209.7
[M+K]+ 487.04760 212.0
[M+H-H2O]+ 431.08170 195.5
[M+HCOO]- 493.08264 203.2
[M+CH3COO]- 507.09829 232.4
[M+Na-2H]- 469.05911 196.6
[M]+ 448.08389 205.7
[M]- 448.08499 205.7
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.