CID 71494413

Aspergillusidone c

Structural Information

Molecular Formula
C19H16Cl2O5
SMILES
C/C=C(\C)/C1=C(C(=C(C2=C1OC3=C(C(=C(C(=C3)O)Cl)C)C(=O)O2)C)O)Cl
InChI
InChI=1S/C19H16Cl2O5/c1-5-7(2)12-15(21)16(23)9(4)17-18(12)25-11-6-10(22)14(20)8(3)13(11)19(24)26-17/h5-6,22-23H,1-4H3/b7-5+
InChIKey
FCMYLROGVKJIDN-FNORWQNLSA-N
Compound name
1-[(E)-but-2-en-2-yl]-2,8-dichloro-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.03748 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.04476 183.8
[M+Na]+ 417.02670 196.7
[M-H]- 393.03020 190.0
[M+NH4]+ 412.07130 196.1
[M+K]+ 433.00064 197.8
[M+H-H2O]+ 377.03474 180.2
[M+HCOO]- 439.03568 189.8
[M+CH3COO]- 453.05133 220.5
[M+Na-2H]- 415.01215 184.7
[M]+ 394.03693 189.8
[M]- 394.03803 189.8
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.